{"text_format":"3","workbook":"xlsx","n_sheets":4,"sheets":["POS_spectralhits","POS_pactolushits","NEG_spectralhits","NEG_pactolushits"],"read":"whole","date_system":"1900"}

{"sheet":"POS_spectralhits","index":0,"n_rows":2622,"n_cols":35,"rows_kept":2622}
["rt_L","ref_index","precursor_mz_experiment","precursor_intensity","num_matches","score","filename","database","id","name","spectrum","decimal","precursor_mz_reference","polarity","adduct","fragmentation_method","collision_energy","instrument","instrument_type","formula","exact_mass","original_compound","inchi","smiles","variable","Genotype","term","estimate","std.error","statistic","p.value","ID","p.adj","mz","rt_R"]
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[4.7293394,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,28104590,5,0.767206410329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7313622,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,22997366,5,0.747070852574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7358198,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,38758100,5,0.67559593397,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7299943,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,8975037,6,0.715783968708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7389035,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,21488092,5,0.691596440417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7387491,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,27254028,5,0.763486048984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[4.7392206,"('metatlas', '5dc5bc5626f84c69b79085e40a5ca45a')",230,29719260,5,0.699232093392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","metatlas","5dc5bc5626f84c69b79085e40a5ca45a","ABMBA","[[75.6171, 104.051, 175.421, 183.977, 210.964, 211.971, 212.958, 212.977, 228.974, 229.235, 229.982, 230.972], [2062.24, 2465.27, 2034.06, 11473.3, 9923.98, 666792.0, 4027.77, 21022.3, 143835.0, 5046.57, 69795.0, 151282.0]]",4,229.981,"positive",null,"cid",0,null,null,"C8H8BrNO2",228.973840596,"LCMZECCEEOQWLQ-UHFFFAOYSA-N","InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)",null,11837,"WT","WaterND",20482.1558567,7513.05351506,2.72620923245,0.0343584015115,"229.9811@4.39",0.200856619571,230,4.39]
[5.6740608,"('nist', '1145228')",195,3349439.5,6,0.579894905777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6740608,"('nist', '1145227')",195,3349439.5,5,0.54296283213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6620396,"('nist', '1145228')",195,3320561,8,0.552412822228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6620396,"('nist', '1145227')",195,3320561,7,0.511819501803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6914031,"('nist', '1145228')",195,3619590.75,7,0.514319525121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.676753,"('nist', '1145228')",195,5320681.5,8,0.548407221077,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.676753,"('nist', '1145227')",195,5320681.5,7,0.512082851128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.686127,"('nist', '1145228')",195,4406583.5,8,0.537697209475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.686127,"('nist', '1145227')",195,4406583.5,7,0.509240302999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6624919,"('nist', '1145228')",195,15517770,8,0.575213076186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6624919,"('nist', '1145227')",195,15517770,7,0.543288775147,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6746098,"('nist', '1145228')",195,3674000.5,7,0.543911592135,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6746098,"('nist', '1145227')",195,3674000.5,6,0.515402711275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6828636,"('nist', '1145228')",195,3614365.25,7,0.550801375583,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6828636,"('nist', '1145227')",195,3614365.25,6,0.504992624785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
[5.6927645,"('nist', '1145228')",195,4232671,7,0.589283758267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,195,1.77]
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[2.4811034,"('nist', '1102266')",266,7555638.5,3,0.690075381114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",5670,"WT","WaterND",871181.2776,188480.145075,4.62213819527,3.60726523912E-3,"266.0639@2.63",0.0534702630656,266,2.63]
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[2.4804738,"('nist', '1102266')",266,5588711.5,3,0.665739782549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",5670,"WT","WaterND",871181.2776,188480.145075,4.62213819527,3.60726523912E-3,"266.0639@2.63",0.0534702630656,266,2.63]
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[5.2888842,"('nist', '1138658')",293,6273575.5,51,0.584101939158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1138658,"trans-EKODE-(E)-Ib",null,4,293.2111,"positive","[M+H-H2O]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RCMABBHQYMBYKV-BUHFOSPRSA-N","InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+","CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1139390')",293,6273575.5,5,0.657802630608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1139390,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1139391')",293,6273575.5,8,0.696795909056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1139391,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1139392')",293,6273575.5,26,0.612902402474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1139392,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1134298')",293,6273575.5,19,0.672174579151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1134298,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1138657')",293,6273575.5,43,0.567147819482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1138657,"trans-EKODE-(E)-Ib",null,4,293.2111,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RCMABBHQYMBYKV-BUHFOSPRSA-N","InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+","CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.2888842,"('nist', '1134300')",293,6273575.5,67,0.570342229066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1134300,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
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[6.2072331,"('nist', '1134302')",293,4318948,74,0.612320243434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1134302,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[6.2072331,"('nist', '1134310')",293,4318948,71,0.534651798067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1134310,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[6.2072331,"('nist', '1139403')",293,4318948,52,0.502694878302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1139403,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
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[6.2072331,"('nist', '1139391')",293,4318948,12,0.517293109928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1139391,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
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[5.6541221,"('nist', '1134302')",293,3137792.5,57,0.518422025866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1134302,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[5.6541221,"('nist', '1139390')",293,3137792.5,6,0.530553788461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1139390,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
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[6.1943577,"('nist', '1139396')",293,5279050,48,0.559770303523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139396,"9-OxoOTrE",null,4,293.2111,"positive","[M+H]+","HCD",38,"Thermo Finnigan Elite Orbitrap",null,"C18H28O3",292.203844,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[6.1943577,"('nist', '1134300')",293,5279050,63,0.597381617659,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1134300,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[6.1943577,"('nist', '1134301')",293,5279050,66,0.619912382987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1134301,"9(S)-HpOTrE",null,4,293.2111,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O4",310.214409,"RWKJTIHNYSIIHW-MEBVTJQTSA-N","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1","CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO",1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,293,5.81]
[6.4009654,"('nist', '1115234')",496,3166998.25,4,0.822744627134,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115238')",496,3166998.25,5,0.869041593068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115240')",496,3166998.25,9,0.763545922081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115233')",496,3166998.25,3,0.819456362725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115236')",496,3166998.25,4,0.829133237942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115239')",496,3166998.25,9,0.77360507073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115244')",496,3166998.25,11,0.566598016808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1035307')",496,3166998.25,10,0.744936556611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115237')",496,3166998.25,4,0.846818475019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115241')",496,3166998.25,9,0.732532707549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1035308')",496,3166998.25,17,0.643661928565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115242')",496,3166998.25,10,0.684613646521,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115243')",496,3166998.25,10,0.621016416762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1115235')",496,3166998.25,4,0.82119824013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4009654,"('nist', '1205275')",496,3166998.25,3,0.788423566477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1035310')",496,194370992,15,0.526163089942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115245')",496,194370992,9,0.544561982701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115234')",496,194370992,4,0.673322107989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115238')",496,194370992,5,0.741757029622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115240')",496,194370992,9,0.760556349714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115248')",496,194370992,21,0.565353733219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115233')",496,194370992,3,0.670667261458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1035309')",496,194370992,17,0.522283875418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115236')",496,194370992,4,0.688075628182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115239')",496,194370992,9,0.709217613341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115244')",496,194370992,11,0.664651374714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1035307')",496,194370992,10,0.683002117096,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115237')",496,194370992,4,0.709603301822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115241')",496,194370992,9,0.784975054449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1035308')",496,194370992,17,0.620698547558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115242')",496,194370992,9,0.756939569558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115243')",496,194370992,9,0.727260163214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115246')",496,194370992,12,0.583467927115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115235')",496,194370992,4,0.677541629468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1115247')",496,194370992,13,0.602886015615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.38876,"('nist', '1205275')",496,194370992,3,0.647165590466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115245')",496,8493762,9,0.534110462391,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115234')",496,8493762,4,0.687634271273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115238')",496,8493762,5,0.750842256163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115240')",496,8493762,9,0.774283500522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115248')",496,8493762,20,0.570752807268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115233')",496,8493762,3,0.68810513621,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1035309')",496,8493762,19,0.526821242698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115236')",496,8493762,4,0.702186437519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115239')",496,8493762,9,0.726259333762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115244')",496,8493762,11,0.669866273017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1035307')",496,8493762,9,0.723384033599,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115237')",496,8493762,4,0.72282874922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115241')",496,8493762,9,0.79903110297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1035308')",496,8493762,18,0.613161774544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115242')",496,8493762,9,0.771664034255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115243')",496,8493762,9,0.746068961509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115246')",496,8493762,11,0.568850878585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115235')",496,8493762,4,0.692138160923,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1115247')",496,8493762,12,0.602755520577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5601187,"('nist', '1205275')",496,8493762,3,0.658922087544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115245')",496,4934470,9,0.537908901494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115234')",496,4934470,4,0.681734555622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115238')",496,4934470,5,0.748371167585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115240')",496,4934470,9,0.777049652346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115248')",496,4934470,21,0.556819193977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115233')",496,4934470,3,0.681061507093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1035309')",496,4934470,17,0.533951879384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115236')",496,4934470,4,0.695943790935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115239')",496,4934470,9,0.728975850968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115244')",496,4934470,11,0.643808928588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1035307')",496,4934470,10,0.701699812417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115237')",496,4934470,4,0.716730311243,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115241')",496,4934470,9,0.806636179878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1035308')",496,4934470,17,0.621960551369,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115242')",496,4934470,10,0.763934138532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115243')",496,4934470,10,0.742462784241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115246')",496,4934470,12,0.568932684643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115235')",496,4934470,4,0.685865771686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1115247')",496,4934470,13,0.573589505041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.3777854,"('nist', '1205275')",496,4934470,3,0.661771861831,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1035310')",496,4702887,14,0.676649340626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115245')",496,4702887,8,0.696964915947,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115240')",496,4702887,8,0.527679057147,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115248')",496,4702887,19,0.68896889242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1035309')",496,4702887,16,0.619122783961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115244')",496,4702887,10,0.742033477689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115241')",496,4702887,8,0.637958018428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115242')",496,4702887,8,0.70371568777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115243')",496,4702887,8,0.735357116904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115246')",496,4702887,10,0.731815674814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2459872,"('nist', '1115247')",496,4702887,12,0.713613685685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1035310')",496,37950348,15,0.501374097071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115234')",496,37950348,4,0.696728519416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115238')",496,37950348,5,0.761771062005,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115240')",496,37950348,9,0.77601385134,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115248')",496,37950348,19,0.56812916976,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115233')",496,37950348,3,0.69333799435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1035309')",496,37950348,18,0.521499498912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115236')",496,37950348,4,0.711214797792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115239')",496,37950348,9,0.723604376321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115244')",496,37950348,11,0.625678072029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1035307')",496,37950348,11,0.680093545915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115237')",496,37950348,4,0.732039920187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115241')",496,37950348,9,0.776388685765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1035308')",496,37950348,18,0.631275178385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115242')",496,37950348,10,0.741136406125,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115243')",496,37950348,10,0.716016058099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115246')",496,37950348,11,0.538316951891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115235')",496,37950348,4,0.701032314661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1115247')",496,37950348,12,0.548842290019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4271895,"('nist', '1205275')",496,37950348,3,0.679763764752,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1035310')",496,1658855.5,11,0.50325035969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115245')",496,1658855.5,8,0.502713330711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115234')",496,1658855.5,3,0.684684920474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115238')",496,1658855.5,4,0.701738260464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115240')",496,1658855.5,7,0.717639678645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115248')",496,1658855.5,17,0.602185517772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115233')",496,1658855.5,3,0.684170771848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1035309')",496,1658855.5,13,0.52838756048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115236')",496,1658855.5,3,0.694447053762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115239')",496,1658855.5,8,0.641270436307,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115244')",496,1658855.5,9,0.58412343856,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1035307')",496,1658855.5,9,0.704243524318,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115237')",496,1658855.5,3,0.704304977612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115241')",496,1658855.5,7,0.664089344659,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1035308')",496,1658855.5,13,0.694691572866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115242')",496,1658855.5,7,0.624794194897,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115243')",496,1658855.5,7,0.579546931843,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115246')",496,1658855.5,10,0.523622074581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115235')",496,1658855.5,3,0.689054463067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1115247')",496,1658855.5,12,0.535296365216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6023829,"('nist', '1205276')",496,1658855.5,3,0.601847414261,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115245')",496,6186157,8,0.518576618078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115234')",496,6186157,3,0.703834600837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115238')",496,6186157,5,0.725405598394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115240')",496,6186157,8,0.746119265092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115233')",496,6186157,3,0.700470961594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1035309')",496,6186157,15,0.55163544706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115236')",496,6186157,4,0.720033335598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115239')",496,6186157,8,0.719071261909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115244')",496,6186157,10,0.620688053935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1035307')",496,6186157,9,0.66971034774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115237')",496,6186157,4,0.729067193206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115241')",496,6186157,8,0.76333899541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1035308')",496,6186157,16,0.638931409561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115242')",496,6186157,8,0.725809798352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115243')",496,6186157,8,0.673216093378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1115235')",496,6186157,4,0.700098032323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1205275')",496,6186157,3,0.68795020403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2699192,"('nist', '1205276')",496,6186157,3,0.635158935013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115234')",496,24572882,4,0.823296641934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115238')",496,24572882,5,0.870203169442,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115240')",496,24572882,9,0.803342175227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115233')",496,24572882,3,0.81868051987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115236')",496,24572882,4,0.829544915562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115239')",496,24572882,9,0.79858566344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115244')",496,24572882,11,0.571262954529,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1035307')",496,24572882,10,0.76375723265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115237')",496,24572882,4,0.847291796756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115241')",496,24572882,9,0.780982969085,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1035308')",496,24572882,15,0.646275221415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115242')",496,24572882,10,0.675508978568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115243')",496,24572882,10,0.611236702105,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1115235')",496,24572882,4,0.821471411609,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1205275')",496,24572882,4,0.779674856911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4451463,"('nist', '1205276')",496,24572882,3,0.737710903731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115234')",496,6087913,3,0.821501063591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115238')",496,6087913,5,0.863258753891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115240')",496,6087913,9,0.811625588813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115233')",496,6087913,3,0.813665354403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115236')",496,6087913,4,0.821105771801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115239')",496,6087913,9,0.805066876437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1035307')",496,6087913,9,0.775440080943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115237')",496,6087913,4,0.84039003476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115241')",496,6087913,9,0.791856190661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1035308')",496,6087913,15,0.625423290579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1115235')",496,6087913,4,0.812586191639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1205275')",496,6087913,3,0.784236447298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1205276')",496,6087913,3,0.723067683468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5093257,"('nist', '1205274')",496,6087913,3,0.788643693338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1205274,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115234')",496,4066107,3,0.819749575788,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115238')",496,4066107,5,0.862841577887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115240')",496,4066107,9,0.793073903584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115233')",496,4066107,3,0.812108517062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115236')",496,4066107,4,0.822409648501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115239')",496,4066107,9,0.800026967714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1035307')",496,4066107,9,0.78556997652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115237')",496,4066107,4,0.8409132034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115241')",496,4066107,9,0.748538580081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1035308')",496,4066107,14,0.684095415804,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1115235')",496,4066107,4,0.813992709326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1205275')",496,4066107,4,0.763138761373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5201443,"('nist', '1205276')",496,4066107,4,0.708277202286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115234')",496,2892373.5,4,0.811992216336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115238')",496,2892373.5,5,0.858456376931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115240')",496,2892373.5,9,0.819725596154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115233')",496,2892373.5,3,0.8061583536070001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115236')",496,2892373.5,4,0.818076779391,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115239')",496,2892373.5,10,0.826507826911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115244')",496,2892373.5,11,0.593337694412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1035307')",496,2892373.5,10,0.789137338684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115237')",496,2892373.5,4,0.836337825936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115241')",496,2892373.5,9,0.788273348927,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1035308')",496,2892373.5,15,0.678005703071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115242')",496,2892373.5,9,0.720739945541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115243')",496,2892373.5,9,0.649776312785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1115235')",496,2892373.5,4,0.8096708332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1205275')",496,2892373.5,3,0.762243838293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5089846,"('nist', '1205276')",496,2892373.5,3,0.706434205572,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115234')",496,1510433.875,3,0.823147778341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115238')",496,1510433.875,5,0.865027517048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115240')",496,1510433.875,9,0.790670446358,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115233')",496,1510433.875,3,0.815562844104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115236')",496,1510433.875,4,0.823799778743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115239')",496,1510433.875,9,0.784784525503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1035307')",496,1510433.875,10,0.75863686369,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115237')",496,1510433.875,4,0.84280551615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115241')",496,1510433.875,9,0.768289912188,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1035308')",496,1510433.875,12,0.631145124768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1115235')",496,1510433.875,4,0.815335996331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1205275')",496,1510433.875,3,0.775291305587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4265381,"('nist', '1205276')",496,1510433.875,3,0.714348602078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115245')",496,4140518.25,8,0.517335583528,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115234')",496,4140518.25,3,0.721946787512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115238')",496,4140518.25,5,0.741145226131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115240')",496,4140518.25,8,0.757108276476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115233')",496,4140518.25,3,0.718557661553,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1035309')",496,4140518.25,15,0.551596286568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115236')",496,4140518.25,4,0.737401069557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115239')",496,4140518.25,8,0.730221403762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115244')",496,4140518.25,9,0.527784935777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1035307')",496,4140518.25,9,0.686008073107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115237')",496,4140518.25,4,0.749722974764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115241')",496,4140518.25,8,0.773260752288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1035308')",496,4140518.25,16,0.638109340201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115246')",496,4140518.25,10,0.511066897238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115235')",496,4140518.25,4,0.717537117082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1115247')",496,4140518.25,12,0.525535796797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1205275')",496,4140518.25,4,0.684779356379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1205276')",496,4140518.25,4,0.637795126057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2619636,"('nist', '1205274')",496,4140518.25,3,0.689634383129,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1205274,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115234')",496,18858918,3,0.831949553705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115238')",496,18858918,5,0.874387224901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115240')",496,18858918,9,0.814518347406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115233')",496,18858918,3,0.824502588715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115236')",496,18858918,4,0.834471723944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115239')",496,18858918,9,0.81026248408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1035307')",496,18858918,10,0.77616062515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115237')",496,18858918,4,0.852521842321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115241')",496,18858918,9,0.796483605829,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1035308')",496,18858918,15,0.644349902866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1115235')",496,18858918,4,0.826322375331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1205275')",496,18858918,4,0.771370505924,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4366721,"('nist', '1205276')",496,18858918,4,0.715318554384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115234')",496,5444995,3,0.716159519493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115238')",496,5444995,5,0.741461428726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115240')",496,5444995,8,0.761294568965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115233')",496,5444995,3,0.712840695682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1035309')",496,5444995,14,0.536408371244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115236')",496,5444995,4,0.730348693292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115239')",496,5444995,8,0.731788969892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115244')",496,5444995,10,0.575978819541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1035307')",496,5444995,8,0.695557278532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115237')",496,5444995,4,0.746117657491,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115241')",496,5444995,8,0.780380865057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1035308')",496,5444995,14,0.640807823203,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115242')",496,5444995,8,0.72692050525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115243')",496,5444995,8,0.667873380538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1115235')",496,5444995,4,0.71151762122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1205275')",496,5444995,4,0.691463943247,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1205276')",496,5444995,4,0.643994733097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2512865,"('nist', '1205274')",496,5444995,3,0.697845240085,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1205274,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115234')",496,24468150,3,0.816326936546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115238')",496,24468150,5,0.856855367018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115240')",496,24468150,9,0.755867957355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115233')",496,24468150,3,0.808180919225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115236')",496,24468150,4,0.814747814935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115239')",496,24468150,9,0.762903213624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115244')",496,24468150,11,0.562345814259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1035307')",496,24468150,10,0.722630113526,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115237')",496,24468150,4,0.834683759528,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115241')",496,24468150,9,0.714663988669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1035308')",496,24468150,14,0.656101568263,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115242')",496,24468150,9,0.701818503544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115243')",496,24468150,9,0.640691030315,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1115235')",496,24468150,4,0.805996835754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1205275')",496,24468150,4,0.765327477465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4246911,"('nist', '1205276')",496,24468150,4,0.711911407538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115234')",496,1748961.75,3,0.81573728721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115238')",496,1748961.75,4,0.818445226872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115240')",496,1748961.75,8,0.697869630432,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115233')",496,1748961.75,3,0.806814500353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115236')",496,1748961.75,3,0.816162934442,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115239')",496,1748961.75,8,0.700007666942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1035307')",496,1748961.75,10,0.701147130233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115237')",496,1748961.75,3,0.824623609734,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115241')",496,1748961.75,8,0.637710590187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1035308')",496,1748961.75,12,0.653200123948,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1115235')",496,1748961.75,3,0.812309516696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1205275')",496,1748961.75,3,0.765505412639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1205276')",496,1748961.75,3,0.705713454383,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.5192807,"('nist', '1205274')",496,1748961.75,3,0.769488879213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1205274,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1035310')",496,4401435,16,0.503340645082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115245')",496,4401435,9,0.514753235095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115234')",496,4401435,3,0.582617399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115238')",496,4401435,5,0.664473025045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115240')",496,4401435,9,0.717305729443,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115248')",496,4401435,21,0.580846928079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115233')",496,4401435,3,0.584605669292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1035309')",496,4401435,22,0.595198185985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115236')",496,4401435,4,0.606095425415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115239')",496,4401435,10,0.662534094094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115244')",496,4401435,11,0.615536959879,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1035307')",496,4401435,10,0.627026758623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115237')",496,4401435,4,0.626272401512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115241')",496,4401435,9,0.745724579021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1035308')",496,4401435,19,0.582508547769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115242')",496,4401435,9,0.726366553072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115243')",496,4401435,9,0.702423824044,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115246')",496,4401435,12,0.546607896234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115235')",496,4401435,4,0.596370456683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4511576,"('nist', '1115247')",496,4401435,13,0.538893854154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115234')",496,4332822,4,0.823995940471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115238')",496,4332822,5,0.869396533637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115240')",496,4332822,9,0.815614566939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115233')",496,4332822,3,0.819676380911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115236')",496,4332822,4,0.830398359699,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115239')",496,4332822,9,0.813562174447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115244')",496,4332822,11,0.584224374887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1035307')",496,4332822,10,0.786177513092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115237')",496,4332822,4,0.847404049899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115241')",496,4332822,9,0.796350239137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1035308')",496,4332822,17,0.64320459488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115242')",496,4332822,10,0.706593622244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115243')",496,4332822,10,0.642526314846,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1115235')",496,4332822,4,0.822708267114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4072365,"('nist', '1205275')",496,4332822,3,0.801503299631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115234')",496,5214035.5,3,0.695498625408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115238')",496,5214035.5,4,0.701070345444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115240')",496,5214035.5,7,0.743249039824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115233')",496,5214035.5,3,0.692264790666,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1035309')",496,5214035.5,17,0.568418458854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115236')",496,5214035.5,3,0.712067460413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115239')",496,5214035.5,7,0.70857717254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115244')",496,5214035.5,9,0.578939485956,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1035307')",496,5214035.5,10,0.678319959949,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115237')",496,5214035.5,3,0.712042912298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115241')",496,5214035.5,7,0.739824469958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1035308')",496,5214035.5,17,0.648067468394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115242')",496,5214035.5,7,0.693178013621,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115243')",496,5214035.5,7,0.642908231421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1115235')",496,5214035.5,3,0.698222548617,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1205275')",496,5214035.5,3,0.695179140477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1205276')",496,5214035.5,3,0.641744096943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2630526,"('nist', '1205274')",496,5214035.5,3,0.699383100095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205274,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115234')",496,39274528,4,0.814879420187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115238')",496,39274528,5,0.861633859175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115240')",496,39274528,9,0.814233323088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115233')",496,39274528,3,0.812531607997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115236')",496,39274528,4,0.821332952566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115239')",496,39274528,9,0.805488983133,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115244')",496,39274528,11,0.598942521861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1035307')",496,39274528,10,0.766504667206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115237')",496,39274528,4,0.839932178844,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115241')",496,39274528,9,0.782705087192,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1035308')",496,39274528,16,0.626523069185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115242')",496,39274528,9,0.713345478473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115243')",496,39274528,9,0.650262194902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1115235')",496,39274528,4,0.813013488939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.442484,"('nist', '1205275')",496,39274528,3,0.79654008418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115245')",496,3142217.75,8,0.506323101113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115234')",496,3142217.75,3,0.70378481669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115238')",496,3142217.75,5,0.726120049444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115240')",496,3142217.75,8,0.750390499796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115233')",496,3142217.75,3,0.70030329728,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1035309')",496,3142217.75,12,0.541775144115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115236')",496,3142217.75,4,0.720323493348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115239')",496,3142217.75,9,0.727596456316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115244')",496,3142217.75,10,0.614204639524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1035307')",496,3142217.75,9,0.675726869423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115237')",496,3142217.75,4,0.724879572939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115241')",496,3142217.75,8,0.776349122573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1035308')",496,3142217.75,13,0.632026975353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115242')",496,3142217.75,8,0.736963381363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115243')",496,3142217.75,8,0.676416310504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115235')",496,3142217.75,4,0.699635509403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1115247')",496,3142217.75,11,0.522703246035,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1205275')",496,3142217.75,3,0.691201860861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2902088,"('nist', '1205276')",496,3142217.75,3,0.638305623023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115234')",496,29168938,4,0.823255925908,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115238')",496,29168938,5,0.870067017682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115240')",496,29168938,9,0.784034338275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115233')",496,29168938,3,0.819523400466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115236')",496,29168938,4,0.829536475215,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115239')",496,29168938,9,0.789748359952,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115244')",496,29168938,11,0.545104009258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1035307')",496,29168938,10,0.753302979155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115237')",496,29168938,4,0.847350521575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115241')",496,29168938,9,0.744278889974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1035308')",496,29168938,15,0.67230319972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115242')",496,29168938,10,0.666668958978,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115243')",496,29168938,10,0.643337004725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1115235')",496,29168938,4,0.821504306166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4656524,"('nist', '1205275')",496,29168938,3,0.80687718649,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115234')",496,1505822,4,0.810433020894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115238')",496,1505822,5,0.853888391403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115240')",496,1505822,9,0.78031885604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115233')",496,1505822,3,0.809021507176,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115236')",496,1505822,4,0.816819046767,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115239')",496,1505822,10,0.772378310796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115244')",496,1505822,11,0.526187871903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1035307')",496,1505822,10,0.74473276926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115237')",496,1505822,4,0.835467532636,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115241')",496,1505822,9,0.762657535061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1035308')",496,1505822,15,0.588790619519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115242')",496,1505822,10,0.687012444761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115243')",496,1505822,10,0.626394801394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1115235')",496,1505822,4,0.808681795038,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.6505711,"('nist', '1205275')",496,1505822,3,0.800439744599,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1035310')",496,5815278,15,0.678773699552,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1035310,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115245')",496,5815278,10,0.696527703852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115248')",496,5815278,20,0.714864501272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1035309')",496,5815278,18,0.609342331886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115244')",496,5815278,11,0.708788285439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115241')",496,5815278,9,0.604500722421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115242')",496,5815278,9,0.647620294515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115243')",496,5815278,9,0.680999525778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115246')",496,5815278,11,0.701899336518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.2497225,"('nist', '1115247')",496,5815278,12,0.688614027822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115245')",496,27785576,9,0.508590798011,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115245,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115234')",496,27785576,3,0.680190535377,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115234,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115238')",496,27785576,5,0.750504007326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115238,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115240')",496,27785576,9,0.758227045227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115240,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115248')",496,27785576,20,0.563680041349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115248,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115233')",496,27785576,3,0.684436925217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115233,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1035309')",496,27785576,17,0.516293647657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1035309,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115236')",496,27785576,4,0.700407428151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115236,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115239')",496,27785576,9,0.72464108242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115239,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115244')",496,27785576,11,0.640287919791,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115244,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1035307')",496,27785576,11,0.683325028237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1035307,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115237')",496,27785576,4,0.721857154214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115237,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115241')",496,27785576,9,0.772730314394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115241,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1035308')",496,27785576,17,0.649618398316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1035308,"1-Hexadecanoyl-sn-glycero-3-phosphocholine",null,2,496.3398,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-UHFFFAOYSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115242')",496,27785576,9,0.744634718207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115242,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115243')",496,27785576,9,0.71830721625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115243,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115246')",496,27785576,12,0.537268841311,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115246,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115235')",496,27785576,4,0.689818115006,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115235,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1115247')",496,27785576,13,0.557210332474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1115247,"Lyso-PC(16:0)",null,3,496.3398,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C24H50NO7P",495.332489,"ASWBNKHCZGQVJV-HSZRJFAPSA-N","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1205275')",496,27785576,4,0.626116979621,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205275,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[6.4278459,"('nist', '1205276')",496,27785576,3,0.582281280758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1205276,"N-Nervonoyltaurine",null,4,496.3431,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C26H51NO4S",473.35388,"QIEYQUYASMRRHE-KTKRTIGZSA-N","InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O",1822,"WT","WaterND",-3369757.88963,1171365.77333,-2.87677680736,0.0281762184536,"496.3409@6.29",0.181664839358,496,6.29]
[3.6556108,"('mona', 'BML01656')",315,17097446,4,0.654307633574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6556108,"('nist', '1208678')",315,17097446,3,0.599282011075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6556108,"('nist', '1208679')",315,17097446,10,0.599333244287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6656527,"('mona', 'BML01656')",315,10110710,3,0.660650270178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6656527,"('nist', '1208678')",315,10110710,3,0.609918973275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6656527,"('nist', '1208679')",315,10110710,7,0.611464570642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6656527,"('nist', '1200621')",315,10110710,3,0.520658759702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.66297,"('mona', 'BML01656')",315,16308580,3,0.732609689246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.66297,"('nist', '1208680')",315,16308580,7,0.54336483839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.66297,"('nist', '1208679')",315,16308580,6,0.77214519059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6768305,"('mona', 'BML01656')",315,7121610.5,3,0.724092701628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6768305,"('nist', '1208678')",315,7121610.5,3,0.768400176023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6768305,"('nist', '1208679')",315,7121610.5,6,0.674934416737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6662076,"('mona', 'BML01656')",315,8947356,3,0.762009289757,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6662076,"('nist', '1208680')",315,8947356,8,0.555556053017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6662076,"('nist', '1208679')",315,8947356,6,0.77882155972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.843116,"('nist', '1208678')",315,29442270,3,0.550226496633,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
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[3.7743006,"('mona', 'BML01656')",315,10016066,4,0.658917245945,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7743006,"('nist', '1208680')",315,10016066,11,0.505466838326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7743006,"('nist', '1208678')",315,10016066,4,0.710984213234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7743006,"('nist', '1208679')",315,10016066,10,0.653212455892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7868102,"('mona', 'BML01656')",315,5174191,4,0.712501037272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7868102,"('nist', '1208680')",315,5174191,12,0.538273153069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7868102,"('nist', '1208678')",315,5174191,4,0.76242862567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7868102,"('nist', '1208679')",315,5174191,11,0.705116276786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7868102,"('nist', '1200621')",315,5174191,3,0.687435593717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('mona', 'BML01656')",315,12252869,4,0.687322401962,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('nist', '1208680')",315,12252869,11,0.542898291211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('nist', '1208678')",315,12252869,4,0.74678744587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('nist', '1208679')",315,12252869,10,0.706181932277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('nist', '1200621')",315,12252869,3,0.645216891492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7607061,"('nist', '1200620')",315,12252869,3,0.732549668845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1200620,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6651035,"('nist', '1208680')",315,9988795,7,0.518446891682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.6651035,"('nist', '1208679')",315,9988795,5,0.766663237155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('mona', 'BML01656')",315,6791450.5,4,0.610909280655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1208688')",315,6791450.5,15,0.525565976343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1208688,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1208680')",315,6791450.5,20,0.553437264534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1208678')",315,6791450.5,4,0.634584869158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1208679')",315,6791450.5,14,0.64995235413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1200621')",315,6791450.5,4,0.526537329837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7789716,"('nist', '1200620')",315,6791450.5,3,0.608630645835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1200620,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7994858,"('nist', '1208678')",315,4966622.5,4,0.521000982114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7902542,"('nist', '1208678')",315,6054924,4,0.522084963857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[3.7902542,"('nist', '1208679')",315,6054924,17,0.526306842394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,315,3.64]
[2.3260396,"('mona', 'EA270604')",153,2192777.5,3,0.507345074162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3260396,"('mona', 'AU207102')",153,2192777.5,3,0.509403106312,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3260396,"('mona', 'EA270610')",153,2192777.5,3,0.510926867799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'SM820301')",153,3971091,4,0.621699043438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'SM881401')",153,3971091,5,0.622046571641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270604')",153,3971091,3,0.640079521158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'AU207102')",153,3971091,3,0.659545178806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270614')",153,3971091,5,0.619370114142,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270605')",153,3971091,4,0.601802051285,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270602')",153,3971091,3,0.6443225637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270601')",153,3971091,4,0.61597419256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270606')",153,3971091,4,0.533836310121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'UF419503')",153,3971091,7,0.609738233071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'UF419501')",153,3971091,7,0.599256256182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270612')",153,3971091,6,0.532472604606,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270611')",153,3971091,6,0.599353035598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3077672,"('mona', 'EA270610')",153,3971091,3,0.638290213624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'SM820301')",153,3293960.5,4,0.548590371548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'SM881401')",153,3293960.5,4,0.548061132173,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270604')",153,3293960.5,3,0.566591552353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270614')",153,3293960.5,4,0.55083801275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270605')",153,3293960.5,4,0.540056989903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270602')",153,3293960.5,3,0.561152545333,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270601')",153,3293960.5,4,0.549414738421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'UF419503')",153,3293960.5,7,0.544812241078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'UF419501')",153,3293960.5,6,0.529121524708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270611')",153,3293960.5,6,0.538777109273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4828001,"('mona', 'EA270610')",153,3293960.5,3,0.565124727909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'SM820301')",153,2668934.75,4,0.502512500276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'SM881401')",153,2668934.75,5,0.50688547388,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'EA270604')",153,2668934.75,3,0.524207281567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'AU207102')",153,2668934.75,3,0.530363266801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'EA270602')",153,2668934.75,3,0.521771540164,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'EA270601')",153,2668934.75,4,0.502100219029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6599271,"('mona', 'EA270610')",153,2668934.75,3,0.520836703064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'SM820301')",153,3410344.5,4,0.660456718816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'SM881401')",153,3410344.5,5,0.664981082515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270604')",153,3410344.5,3,0.680967275104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'AU207102')",153,3410344.5,3,0.682971265445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270614')",153,3410344.5,5,0.66275478298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270605')",153,3410344.5,4,0.642661499127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270602')",153,3410344.5,3,0.676809525352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270601')",153,3410344.5,4,0.655189282782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270606')",153,3410344.5,4,0.580739557034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'UF419503')",153,3410344.5,7,0.649453579547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'UF419501')",153,3410344.5,7,0.638187271941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270612')",153,3410344.5,6,0.577332381144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'UF419502')",153,3410344.5,5,0.517425360539,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419502","Pyrimidinol","[[70.0652, 84.0445, 112.076, 138.0792, 153.1026], [15.068138, 100.0, 0.313639, 1.915729, 42.009987]]",4,153.1022,"positive","[M+H]+","HCD","80 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270611')",153,3410344.5,6,0.642520224191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.2569397,"('mona', 'EA270610')",153,3410344.5,3,0.679693024181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'SM820301')",153,5224106,3,0.512763704895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270608')",153,5224106,3,0.534002775679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270608","Pyrimidinol","[[84.044, 137.0704, 153.1022], [0.169614, 0.131188, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'SM881401')",153,5224106,4,0.508018511179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270604')",153,5224106,3,0.522114330993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'AU207102')",153,5224106,3,0.531506647676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270614')",153,5224106,5,0.520003805519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270605')",153,5224106,3,0.500299153451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270609')",153,5224106,3,0.529723574875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270609","Pyrimidinol","[[84.0444, 137.0708, 153.1022], [0.650253, 0.137246, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270602')",153,5224106,3,0.524454315146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270601')",153,5224106,3,0.513330527505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'UF419503')",153,5224106,6,0.509684724064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'UF419501')",153,5224106,6,0.510455106982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270603')",153,5224106,3,0.535963613495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270603","Pyrimidinol","[[84.0446, 137.0715, 153.1022], [0.821959, 0.291862, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.3930504,"('mona', 'EA270611')",153,5224106,5,0.502896263365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'SM820301')",153,2609300,4,0.603531407634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'SM881401')",153,2609300,4,0.604056356272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270604')",153,2609300,3,0.61108753312,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270614')",153,2609300,4,0.589382176514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270605')",153,2609300,4,0.59394217851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270602')",153,2609300,3,0.604891464803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270601')",153,2609300,4,0.597663199682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270606')",153,2609300,4,0.515631274584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'UF419503')",153,2609300,7,0.573255557322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'UF419501')",153,2609300,6,0.58645846615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270612')",153,2609300,5,0.508675817994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270611')",153,2609300,6,0.580072156538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.3157457,"('mona', 'EA270610')",153,2609300,3,0.612427945949,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('nist', '1069889')",153,2046827,3,0.567505105506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1069889,"N-Acetylputrescine",null,2,153.0998,"positive","[M+Na]+","Q-TOF",2,"Agilent QTOF 6530",null,"C6H14N2O",130.110613,"KLZGKIDSEJWEDW-UHFFFAOYSA-N","InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)","CC(=O)NCCCCN",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'SM820301')",153,2046827,4,0.541068121997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'SM881401')",153,2046827,5,0.546011750049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270604')",153,2046827,3,0.565718012248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'AU207102')",153,2046827,3,0.582820695111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270614')",153,2046827,5,0.53918396711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270605')",153,2046827,4,0.539537040789,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270602')",153,2046827,3,0.541463189854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270601')",153,2046827,4,0.555137679281,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'UF419503')",153,2046827,8,0.523501300454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'UF419501')",153,2046827,7,0.519296798501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270611')",153,2046827,6,0.526824853857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.4992783,"('mona', 'EA270610')",153,2046827,3,0.567191593844,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'SM820301')",153,2320876.5,3,0.576879288357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'SM881401')",153,2320876.5,4,0.568350652892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270604')",153,2320876.5,3,0.579946218969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'AU207102')",153,2320876.5,3,0.61050113265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270614')",153,2320876.5,4,0.562088159726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270605')",153,2320876.5,3,0.555429531448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270601')",153,2320876.5,3,0.567503488028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'UF419503')",153,2320876.5,6,0.563460821852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'UF419501')",153,2320876.5,6,0.548976064478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270611')",153,2320876.5,5,0.553074570388,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6746573,"('mona', 'EA270610')",153,2320876.5,3,0.582626258952,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.8670524,"('mona', 'EA270604')",153,1789211.125,3,0.500416644949,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.8670524,"('mona', 'EA270610')",153,1789211.125,3,0.502241246611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'SM820301')",153,1891528.375,4,0.536713721326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'SM881401')",153,1891528.375,4,0.537386937497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270604')",153,1891528.375,3,0.547656527074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270614')",153,1891528.375,4,0.525782903414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270605')",153,1891528.375,4,0.525833432202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270602')",153,1891528.375,3,0.540267851406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270601')",153,1891528.375,4,0.533335830576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'UF419503')",153,1891528.375,7,0.522626448237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'UF419501')",153,1891528.375,6,0.523536577296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270611')",153,1891528.375,6,0.524947644661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.0475465,"('mona', 'EA270610')",153,1891528.375,3,0.549710648206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'SM820301')",153,2193217.75,3,0.681294994256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'SM881401')",153,2193217.75,4,0.67580163122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'AU207102')",153,2193217.75,3,0.739855949187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270614')",153,2193217.75,4,0.678544433102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270605')",153,2193217.75,3,0.663161221937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270602')",153,2193217.75,3,0.706791814747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270601')",153,2193217.75,3,0.68119986351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270606')",153,2193217.75,3,0.587784460121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'UF419503')",153,2193217.75,6,0.65661603873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'UF419501')",153,2193217.75,6,0.660410471685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270612')",153,2193217.75,5,0.587890748069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'UF419502')",153,2193217.75,4,0.531167471056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419502","Pyrimidinol","[[70.0652, 84.0445, 112.076, 138.0792, 153.1026], [15.068138, 100.0, 0.313639, 1.915729, 42.009987]]",4,153.1022,"positive","[M+H]+","HCD","80 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'EA270611')",153,2193217.75,5,0.660070393955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[2.4010694,"('mona', 'AU207103')",153,2193217.75,4,0.545300651522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","AU207103","Pyrimidinol","[[119.0595, 135.0907, 136.0747, 137.07, 138.0766, 153.1019, 154.1044, 155.1068], [0.999081, 4.662379, 1.71107, 100.0, 23.208544, 91.616904, 11.977492, 1.010565]]",4,153.1022,"positive","[M+H]+","CID","30 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,153,2.27]
[1.6767731,"('metatlas', '6c16a3c5734342f3b3052d5bd4b9361d')",166,2882249.25,9,0.5312978322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","6c16a3c5734342f3b3052d5bd4b9361d","L-phenylalanine","[[51.1863, 53.2048, 53.9565, 54.1049, 83.9215, 83.9261, 84.9572, 85.5455, 88.7423, 89.2961, 93.0706, 103.055, 103.971, 107.05, 120.081, 121.085, 131.05, 147.822, 149.06, 166.087, 167.091, 168.074], [31920.8, 51495.6, 30277.5, 31682.1, 83601.8, 73774.4, 40353.3, 38846.4, 38179.8, 37172.4, 87732.2, 615162.0, 43525.2, 372090.0, 28469900.0, 907037.0, 921653.0, 47617.5, 457789.0, 1305350.0, 55486.6, 41521.8]]",4,166.086,"positive",null,"cid",0,null,null,"C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",null,5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('metatlas', '65bbb530592e4ad4a6ded953b57ac408')",166,2882249.25,10,0.535729601217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","65bbb530592e4ad4a6ded953b57ac408","phenylalanine","[[53.2201, 55.951, 77.0395, 82.9955, 90.8446, 90.8839, 91.0549, 93.0705, 99.0119, 103.055, 104.058, 107.05, 119.02, 120.081, 121.085, 131.041, 131.05, 142.036, 143.037, 149.024, 149.06, 166.087, 167.09], [9086.12, 7460.86, 11565.8, 10772.0, 9473.89, 8804.76, 12889.0, 10203.5, 10493.5, 161310.0, 8472.07, 141187.0, 18303.9, 8559730.0, 467471.0, 15809.3, 300209.0, 79740.0, 13896.9, 17945.9, 140235.0, 522026.0, 35217.0]]",4,166.086,"positive",null,"cid",0,null,null,"C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",null,5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('mona', 'CE000037')",166,2882249.25,6,0.501825122861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","CE000037","Phenylalanine","[[54.724579, 66.862465, 68.374451, 70.004982, 71.118057, 73.898987, 77.477402, 80.424767, 81.332947, 82.110863, 82.224602, 82.715813, 86.247414, 87.425652, 103.052368, 103.486115, 107.048134, 110.309448, 120.080017, 128.072769, 131.048355, 136.767731, 148.075378, 149.058777, 158.41066, 163.010696, 164.167801, 171.287598, 173.552032, 180.046921, 182.135071, 185.691071], [0.113184, 0.231212, 0.13154, 0.120845, 0.131874, 0.11052, 0.140045, 0.122141, 0.118541, 0.118806, 0.132469, 0.136016, 0.11541, 0.105876, 0.209297, 0.132599, 0.130095, 0.126545, 100.0, 0.139668, 2.789818, 0.10953, 0.253698, 3.120595, 0.12299, 0.115897, 0.121232, 0.113711, 0.119454, 0.129107, 0.114469, 0.117492]]",6,166.08626,"positive","[M+H]+","CID","45eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('nist', '1057619')",166,2882249.25,4,0.507165247713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1057619,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('nist', '1189931')",166,2882249.25,6,0.518659928913,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1189931,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('nist', '1189933')",166,2882249.25,6,0.540488483934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1189933,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('nist', '1189932')",166,2882249.25,6,0.542976039061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1189932,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.6767731,"('nist', '1189934')",166,2882249.25,6,0.53753652411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1189934,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[1.7219637,"('metatlas', '65bbb530592e4ad4a6ded953b57ac408')",166,4957585,9,0.56902716693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","65bbb530592e4ad4a6ded953b57ac408","phenylalanine","[[53.2201, 55.951, 77.0395, 82.9955, 90.8446, 90.8839, 91.0549, 93.0705, 99.0119, 103.055, 104.058, 107.05, 119.02, 120.081, 121.085, 131.041, 131.05, 142.036, 143.037, 149.024, 149.06, 166.087, 167.09], [9086.12, 7460.86, 11565.8, 10772.0, 9473.89, 8804.76, 12889.0, 10203.5, 10493.5, 161310.0, 8472.07, 141187.0, 18303.9, 8559730.0, 467471.0, 15809.3, 300209.0, 79740.0, 13896.9, 17945.9, 140235.0, 522026.0, 35217.0]]",4,166.086,"positive",null,"cid",0,null,null,"C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",null,5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('mona', 'CE000038')",166,4957585,5,0.530890747822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000038","Phenylalanine","[[50.645691, 56.250679, 56.54517, 58.867138, 65.579063, 66.862442, 69.610191, 70.020897, 82.424278, 83.652184, 84.086311, 96.496048, 100.370071, 103.05349, 107.048134, 110.486168, 110.630089, 120.079987, 131.048294, 133.964417, 148.074234, 149.058838, 151.684998, 155.91037, 159.301804, 162.3508], [0.12851, 0.10635, 0.117267, 0.116222, 0.138195, 0.244817, 0.12548, 0.124753, 0.113054, 0.123665, 0.123559, 0.123045, 0.148758, 0.28653, 0.152025, 0.137099, 0.121237, 100.0, 2.785981, 0.132737, 0.193096, 2.927084, 0.117159, 0.158224, 0.125215, 0.12321]]",6,166.08626,"positive","[M+H]+","CID","55eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[1.7219637,"('mona', 'CE000037')",166,4957585,5,0.528283294143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000037","Phenylalanine","[[54.724579, 66.862465, 68.374451, 70.004982, 71.118057, 73.898987, 77.477402, 80.424767, 81.332947, 82.110863, 82.224602, 82.715813, 86.247414, 87.425652, 103.052368, 103.486115, 107.048134, 110.309448, 120.080017, 128.072769, 131.048355, 136.767731, 148.075378, 149.058777, 158.41066, 163.010696, 164.167801, 171.287598, 173.552032, 180.046921, 182.135071, 185.691071], [0.113184, 0.231212, 0.13154, 0.120845, 0.131874, 0.11052, 0.140045, 0.122141, 0.118541, 0.118806, 0.132469, 0.136016, 0.11541, 0.105876, 0.209297, 0.132599, 0.130095, 0.126545, 100.0, 0.139668, 2.789818, 0.10953, 0.253698, 3.120595, 0.12299, 0.115897, 0.121232, 0.113711, 0.119454, 0.129107, 0.114469, 0.117492]]",6,166.08626,"positive","[M+H]+","CID","45eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('mona', 'CE000036')",166,4957585,4,0.51828085042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000036","Phenylalanine","[[50.643173, 53.599064, 56.344021, 58.755192, 66.862144, 75.610825, 75.954475, 77.900749, 81.963821, 82.236847, 85.538483, 86.092964, 89.052856, 91.391533, 92.463074, 93.064789, 95.177612, 103.053093, 120.079994, 131.04834, 141.80275, 149.058807, 151.989502, 180.836777], [0.117645, 0.117636, 0.110885, 0.12584, 0.290423, 0.132943, 0.123565, 0.120966, 0.109106, 0.118632, 0.105101, 0.119678, 0.108755, 0.113169, 0.117241, 0.112283, 0.143409, 0.166552, 100.0, 2.928259, 0.101192, 2.796687, 0.125009, 0.114129]]",6,166.08626,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('mona', 'CE000280')",166,4957585,5,0.516760615519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000280","Phenylalanine","[[103.054306, 120.076256, 120.080795, 123.044144, 131.049225, 166.086441], [2.033779, 0.753696, 100.0, 0.836829, 2.051728, 6.910721]]",6,166.08626,"positive","[M+H]+","CID","35.0eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1057622')",166,4957585,5,0.511611464092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1057622,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1057619')",166,4957585,4,0.55400968315,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1057619,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189931')",166,4957585,6,0.559004591496,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189931,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1057620')",166,4957585,5,0.542342461464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1057620,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189933')",166,4957585,6,0.578809418568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189933,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1057621')",166,4957585,6,0.532535721288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1057621,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189930')",166,4957585,6,0.516782479253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189930,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189941')",166,4957585,5,0.510607240366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189941,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189932')",166,4957585,6,0.589980782891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189932,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7219637,"('nist', '1189934')",166,4957585,6,0.588306933249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189934,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[1.7019573,"('mona', 'CE000284')",166,874517.625,6,0.839847173963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","CE000284","Phenylalanine","[[103.054253, 107.049118, 120.075272, 120.077232, 120.080803, 120.08522, 123.043983, 131.049225, 166.086426], [2.130557, 0.758463, 0.631017, 0.760975, 100.0, 0.799832, 0.941705, 1.580854, 2.568163]]",6,166.08626,"positive","[M+H]+","CID","40.0eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[1.7019573,"('nist', '1057620')",166,874517.625,5,0.778124734081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057620,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1189933')",166,874517.625,6,0.793812879455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189933,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1057621')",166,874517.625,6,0.752987853172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057621,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1189930')",166,874517.625,6,0.757154614753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189930,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1189935')",166,874517.625,6,0.762727017709,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189935,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1189941')",166,874517.625,5,0.735956909447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189941,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1189932')",166,874517.625,6,0.847328731846,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189932,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1057624')",166,874517.625,5,0.666881311677,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057624,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1057626')",166,874517.625,5,0.563217298803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057626,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[1.7019573,"('nist', '1189928')",166,874517.625,5,0.606405425416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189928,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
[1.7019573,"('nist', '1057625')",166,874517.625,5,0.631683727245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057625,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,166,2.39]
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[2.5965365,"('nist', '1186417')",174,12051335,9,0.650464016049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1186417,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",1705,"WT","WaterND",-2989759.7606,1167397.88434,-2.56104606726,0.042848291269,"174.1269@2.21",0.223346599559,174,2.21]
[2.5965365,"('nist', '1186417')",174,12051335,9,0.650464016049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1186417,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",5595,"WT","WaterND",-885946.562767,313656.384424,-2.82457685149,0.030172038818,"174.0872@10.37",0.188717639233,174,10.37]
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[6.098541,"('nist', '1156316')",311,1517534.5,5,0.501027878254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[3.401789,"('nist', '1156414')",311,44333484,9,0.502007656165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[3.7979272,"('nist', '1156414')",311,1432398,8,0.525607357704,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[3.4082813,"('nist', '1156414')",311,12083134,8,0.506775688968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[5.0902801,"('nist', '1156316')",311,6134617,11,0.517896799476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[5.9318585,"('nist', '1156414')",311,1837734.5,3,0.691034414145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[5.9318585,"('nist', '1156415')",311,1837734.5,4,0.616286459127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.109551,"('nist', '1156416')",311,2016025.625,4,0.51440820953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156416,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.109551,"('nist', '1156995')",311,2016025.625,3,0.550360350324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.109551,"('nist', '1156415')",311,2016025.625,4,0.557534503505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.109551,"('nist', '1156317')",311,2016025.625,4,0.500445961562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.109551,"('nist', '1156317')",311,2016025.625,4,0.500445961562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[3.4145451,"('nist', '1156414')",311,7598900,8,0.505095349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[3.8107047,"('nist', '1156414')",311,2249569.75,8,0.502294831911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[3.8107047,"('nist', '1156414')",311,2249569.75,8,0.502294831911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[3.4171395,"('nist', '1156414')",311,13426452,8,0.515854086453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[3.4171395,"('nist', '1156414')",311,13426452,8,0.515854086453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[6.3499042,"('nist', '1156414')",311,2014016.75,3,0.69955062367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3499042,"('nist', '1156414')",311,2014016.75,3,0.69955062367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3499042,"('nist', '1156414')",311,2014016.75,3,0.69955062367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
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[6.3499042,"('nist', '1156995')",311,2014016.75,6,0.572604160984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3499042,"('nist', '1156417')",311,2014016.75,6,0.505020736937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156417,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3499042,"('nist', '1156316')",311,2014016.75,4,0.664019120742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3499042,"('nist', '1156415')",311,2014016.75,4,0.667589324292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3499042,"('nist', '1157012')",311,2014016.75,5,0.563012109391,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3499042,"('nist', '1156318')",311,2014016.75,4,0.504367224967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1156318,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[3.3589806,"('nist', '1156414')",311,13751808,9,0.5146682193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156414,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[3.3589806,"('nist', '1156995')",311,13751808,35,0.50547369594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[3.3589806,"('nist', '1156995')",311,13751808,35,0.50547369594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[3.3589806,"('nist', '1156316')",311,13751808,12,0.502141472943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[3.3589806,"('nist', '1156316')",311,13751808,12,0.502141472943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[3.3589806,"('nist', '1157012')",311,13751808,32,0.507174048412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1156416')",311,2334354.25,7,0.605426278817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156416,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1156995')",311,2334354.25,5,0.615689362523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1156417')",311,2334354.25,8,0.502798193847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156417,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1157013')",311,2334354.25,5,0.515442882352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1157013,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1157012')",311,2334354.25,3,0.619296246121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1156996')",311,2334354.25,6,0.528303805947,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156996,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3865816,"('nist', '1156317')",311,2334354.25,5,0.607093290271,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3656362,"('nist', '1156416')",311,1443868.125,6,0.615528716074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156416,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3656362,"('nist', '1156995')",311,1443868.125,3,0.61998222236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3656362,"('nist', '1156995')",311,1443868.125,3,0.61998222236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156995,"3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"FPYKPEWTFBEKJJ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
[6.3656362,"('nist', '1156417')",311,1443868.125,7,0.539734448323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156417,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
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[6.3656362,"('nist', '1156316')",311,1443868.125,4,0.662316758749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3656362,"('nist', '1156316')",311,1443868.125,4,0.662316758749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156316,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
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[6.3656362,"('nist', '1156415')",311,1443868.125,4,0.679502935687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3656362,"('nist', '1156415')",311,1443868.125,4,0.679502935687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3656362,"('nist', '1156415')",311,1443868.125,4,0.679502935687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156415,"6-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"CMRGAQGEERACPR-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-17-16(11-15)12(2)18(19(20)23-17)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)OC",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
[6.3656362,"('nist', '1157012')",311,1443868.125,3,0.613432594776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3656362,"('nist', '1157012')",311,1443868.125,3,0.613432594776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3656362,"('nist', '1157012')",311,1443868.125,3,0.613432594776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1157012,"3-(3,4-Dimethoxyphenyl)-4,7-dimethylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"QLFHSSBCQHAJPZ-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11-5-7-14-12(2)18(19(20)23-16(14)9-11)13-6-8-15(21-3)17(10-13)22-4/h5-10H,1-4H3","CC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC)C",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
[6.3656362,"('nist', '1156317')",311,1443868.125,4,0.5970706738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3656362,"('nist', '1156317')",311,1443868.125,4,0.5970706738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3656362,"('nist', '1156317')",311,1443868.125,4,0.5970706738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156317,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
[6.3656362,"('nist', '1156318')",311,1443868.125,5,0.510864137577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156318,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,311,6.11]
[6.3656362,"('nist', '1156318')",311,1443868.125,5,0.510864137577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156318,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,311,6.35]
[6.3656362,"('nist', '1156318')",311,1443868.125,5,0.510864137577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1156318,"7-Ethoxy-3-(4-methoxyphenyl)-4-methylcoumarin",null,4,311.1278,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C19H18O4",310.120508,"WHBPEVFQOZDIGE-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3","CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C",12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,311,6.35]
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[6.1197635,"('nist', '1215318')",351,1821225.5,5,0.619980343516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[6.1197635,"('nist', '1222245')",351,1821225.5,3,0.732420472348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222245,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[6.1197635,"('nist', '1222245')",351,1821225.5,3,0.732420472348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222245,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[6.1197635,"('nist', '1222249')",351,1821225.5,21,0.52358136136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[6.1197635,"('nist', '1222249')",351,1821225.5,21,0.52358136136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[6.1197635,"('nist', '1221662')",351,1821225.5,11,0.540564387957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1221662,"Misoprostol, free acid",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"CNWGPXZGIIOYDL-GKNLBBKPSA-N","InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16?,17-,19?,21?/m1/s1","CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[6.1197635,"('nist', '1221662')",351,1821225.5,11,0.540564387957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1221662,"Misoprostol, free acid",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"CNWGPXZGIIOYDL-GKNLBBKPSA-N","InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16?,17-,19?,21?/m1/s1","CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[5.8224234,"('nist', '1222248')",351,5097599,3,0.59320578336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222248,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[5.8224234,"('nist', '1222248')",351,5097599,3,0.59320578336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222248,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[5.8224234,"('nist', '1215318')",351,5097599,9,0.546127018751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[5.8224234,"('nist', '1215318')",351,5097599,9,0.546127018751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215318,"15(S)-15-Methylprostaglandin E1",null,4,351.253,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"OMNFCPCBKCERJP-XBZFKEOQSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1","CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[5.8224234,"('nist', '1222249')",351,5097599,29,0.502406919632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4467,"WT","WaterND",-1575045.0111,611590.663657,-2.57532546635,0.042032819001,"351.2533@6.13",0.2214017094,351,6.13]
[5.8224234,"('nist', '1222249')",351,5097599,29,0.502406919632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222249,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C21H36O5",368.256275,"DLJKPYFALUEJCK-KKIXJVLHSA-N","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21-/m1/s1","CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",4597,"WT","WaterND",-1550156.18383,614039.939343,-2.52452012404,0.0450114692193,"351.2532@6.15",0.227449087281,351,6.15]
[2.3618901,"('nist', '1066670')",169,4121050,5,0.533281449192,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.3618901,"('nist', '1228541')",169,4121050,4,0.547467842062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.3618901,"('nist', '1066671')",169,4121050,5,0.503703649898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.3618901,"('nist', '1228540')",169,4121050,3,0.580641729969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5355006,"('nist', '1228541')",169,89373632,3,0.574600865769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.8865888,"('nist', '1228542')",169,6297488.5,4,0.512102177781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228542,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.8865888,"('nist', '1066670')",169,6297488.5,5,0.542411638798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.8865888,"('nist', '1228541')",169,6297488.5,4,0.568870283061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.8865888,"('nist', '1066671')",169,6297488.5,5,0.509361108293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.8865888,"('nist', '1228540')",169,6297488.5,3,0.59344859618,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.1267614,"('nist', '1228541')",169,4849606.5,4,0.506621383833,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.1267614,"('nist', '1228540')",169,4849606.5,3,0.519554395541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.6222774,"('nist', '1228538')",169,1105893.125,3,0.520567339662,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228538,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.6222774,"('nist', '1228539')",169,1105893.125,3,0.540267691225,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228539,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1066670')",169,1878744.75,6,0.535133274336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1228538')",169,1878744.75,3,0.506236972213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228538,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1066672')",169,1878744.75,6,0.537213266056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1228541')",169,1878744.75,5,0.525560942193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1066671')",169,1878744.75,6,0.563121671016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1064605')",169,1878744.75,4,0.5080764119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1064605,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1064604')",169,1878744.75,4,0.516975728973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1064604,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1228539')",169,1878744.75,3,0.526940105038,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228539,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8040168,"('nist', '1228540')",169,1878744.75,4,0.542050716029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1073833')",169,1836284.75,4,0.513924684851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1073833,"2-Hydroxy-5-methoxybenzoic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"IZZIWIAOVZOBLF-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","COC1=CC(=C(C=C1)O)C(=O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1066673')",169,1836284.75,7,0.52978196507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1066670')",169,1836284.75,6,0.535310503866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1066672')",169,1836284.75,6,0.593114532002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1228541')",169,1836284.75,5,0.503201064255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1066671')",169,1836284.75,6,0.562198777862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1064605')",169,1836284.75,3,0.502224044512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1064605,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.9835294,"('nist', '1064604')",169,1836284.75,3,0.51101448239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1064604,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8034214,"('nist', '1228541')",169,846075.1875,4,0.506115947151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8034214,"('nist', '1228540')",169,846075.1875,3,0.51633319222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.977397,"('nist', '1066673')",169,1420730.25,7,0.571749982437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.977397,"('nist', '1066670')",169,1420730.25,6,0.502581249684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.977397,"('nist', '1066672')",169,1420730.25,6,0.57110107524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.977397,"('nist', '1066671')",169,1420730.25,6,0.534610667393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5004556,"('nist', '1228541')",169,6071442,4,0.563312639711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5004556,"('nist', '1228540')",169,6071442,3,0.599011743378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.6715264,"('nist', '1228542')",169,6933116,3,0.50537272156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228542,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.6715264,"('nist', '1228541')",169,6933116,3,0.596765802744,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.6025644,"('nist', '1228541')",169,6305699,3,0.564889092129,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0376116,"('nist', '1066673')",169,1089912.375,7,0.541084569361,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0376116,"('nist', '1066670')",169,1089912.375,6,0.5249259439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0376116,"('nist', '1066672')",169,1089912.375,6,0.578489436584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0376116,"('nist', '1066671')",169,1089912.375,6,0.550915635248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0376116,"('nist', '1073832')",169,1089912.375,3,0.515394606006,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1073832,"2-Hydroxy-5-methoxybenzoic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"IZZIWIAOVZOBLF-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","COC1=CC(=C(C=C1)O)C(=O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5996953,"('nist', '1228541')",169,5441201.5,3,0.572602512574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.6504946,"('nist', '1228538')",169,1247701.5,3,0.509077145187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228538,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.6504946,"('nist', '1228539')",169,1247701.5,3,0.524819973775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228539,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.6504946,"('nist', '1228540')",169,1247701.5,4,0.500830968054,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1066673')",169,2156259,7,0.516909007675,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1066670')",169,2156259,6,0.5358472254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1066672')",169,2156259,6,0.585814733557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1228541')",169,2156259,5,0.520149897753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1066671')",169,2156259,6,0.560192804165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.8306011,"('nist', '1064604')",169,2156259,3,0.500829711087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1064604,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1073833')",169,1525922.375,4,0.502731353979,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073833,"2-Hydroxy-5-methoxybenzoic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"IZZIWIAOVZOBLF-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","COC1=CC(=C(C=C1)O)C(=O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1066673')",169,1525922.375,7,0.524347557726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1066670')",169,1525922.375,6,0.548057292579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1066672')",169,1525922.375,6,0.595509395262,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1228541')",169,1525922.375,5,0.525195903301,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1066671')",169,1525922.375,6,0.569558435578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1064605')",169,1525922.375,3,0.504826280891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1064605,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.0006453,"('nist', '1064604')",169,1525922.375,3,0.511087923112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1064604,"2-Oxetanone, 4-methylene-",null,2,169.0495,"positive","[2M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C4H4O2",84.021129,"WASQWSOJHCZDFK-UHFFFAOYSA-N","InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2","C=C1CC(=O)O1",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.496996,"('nist', '1066670')",169,5379249,3,0.507903057768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.496996,"('nist', '1228541')",169,5379249,3,0.54015621782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.6276235,"('nist', '1066673')",169,7275546,9,0.633580062238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.6276235,"('nist', '1066672')",169,7275546,7,0.59211498497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.6276235,"('nist', '1066671')",169,7275546,6,0.534318701693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[3.6276235,"('nist', '1066674')",169,7275546,9,0.518415487384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1066674,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5190934,"('nist', '1228541')",169,7529868.5,4,0.579324315303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.5190934,"('nist', '1228540')",169,7529868.5,3,0.612932273149,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.7602521,"('nist', '1066673')",169,649885.3125,6,0.629476519024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066673,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.7602521,"('nist', '1066672')",169,649885.3125,6,0.58681922614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[1.7602521,"('nist', '1066671')",169,649885.3125,6,0.534456077234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.4840711,"('nist', '1066670')",169,6785077,3,0.549041705245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.4840711,"('nist', '1228541')",169,6785077,4,0.579603430334,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.4840711,"('nist', '1066671')",169,6785077,3,0.515678220302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.4840711,"('nist', '1228540')",169,6785077,3,0.591033854378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.6579454,"('nist', '1228540')",169,8740867,3,0.51925288507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,169,2.24]
[2.4971882,"('nist', '1074005')",224,5010834.5,5,0.539184247153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",11858,"WT","WaterND",-20848.71517,6254.5534772,-3.33336588231,0.0157407743471,"224.0918@5.06",0.134356304696,224,5.06]
[2.4971882,"('nist', '1074005')",224,5010834.5,5,0.539184247153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",12431,"WT","WaterND",-11178.6660133,4101.28827215,-2.72564747258,0.0343840264086,"224.0920@4.51",0.200956481301,224,4.51]
[2.5021655,"('nist', '1074005')",224,3318654.5,4,0.528873977322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",11858,"WT","WaterND",-20848.71517,6254.5534772,-3.33336588231,0.0157407743471,"224.0918@5.06",0.134356304696,224,5.06]
[2.5021655,"('nist', '1074005')",224,3318654.5,4,0.528873977322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1074005,"N-Acetyl-L-tyrosine",null,2,224.0917,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C11H13NO4",223.084458,"CAHKINHBCWCHCF-JTQLQIEISA-N","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O",12431,"WT","WaterND",-11178.6660133,4101.28827215,-2.72564747258,0.0343840264086,"224.0920@4.51",0.200956481301,224,4.51]
[4.5763581,"('nist', '1227391')",177,8125337,8,0.500027392457,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1227391,"4-Hydroxy-6-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"WIRGBZBGYNIZIB-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3","CC1=CC2=C(C=C1)OC(=O)C=C2O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.5763581,"('metatlas', 'e03d4cdbf0aa45d187611e9609b13b55')",177,8125337,11,0.500741204547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","e03d4cdbf0aa45d187611e9609b13b55","4-methylumbelliferone","[[55.0189, 57.0709, 60.7011, 68.998, 74.0975, 77.04, 79.0551, 81.0707, 89.0605, 91.0549, 93.0706, 101.612, 103.055, 105.071, 106.042, 114.98, 115.055, 121.065, 122.08, 131.049, 133.065, 149.023, 149.06, 177.055, 178.058], [57116.9, 12284.8, 9716.81, 41852.0, 16880.7, 13030.7, 88794.6, 20296.4, 23325.8, 69653.5, 58386.1, 9809.63, 109736.0, 744297.0, 202705.0, 11880.4, 50065.8, 424743.0, 11742.0, 19875.2, 183744.0, 20631.9, 244437.0, 24642000.0, 1093030.0]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.579507,"('nist', '1226687')",177,4455357.5,3,0.505912532291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1226687,"4-Hydroxy-7-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"MHZZDYJKWIQMFN-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3","CC1=CC2=C(C=C1)C(=CC(=O)O2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.4391111,"('nist', '1226894')",177,6118296.5,7,0.508466732403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1226894,"8-Methoxycoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"ODRDTKMYQDXVGG-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3","COC1=CC=CC2=C1OC(=O)C=C2",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.4391111,"('mona', 'UF419303')",177,6118296.5,6,0.500882708427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","UF419303","7-Hydroxy-4-methylcoumarin","[[77.0387, 79.0544, 81.0701, 93.0701, 103.0545, 105.0701, 115.0546, 121.0652, 131.0497, 133.0652, 143.0609, 149.0602, 177.0551], [0.128115, 1.423231, 0.111674, 0.198859, 1.572951, 22.380178, 1.309003, 4.528684, 0.526972, 4.637851, 0.183512, 2.069026, 100.0]]",4,177.0546,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3","[H]OC=1C([H])=C([H])C2=C(OC(=O)C([H])=C2C([H])([H])[H])C1[H]",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.1895826,"('metatlas', '925586c3c8dc428ea324f833fdeb0e36')",177,19831200,3,0.507549095503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","925586c3c8dc428ea324f833fdeb0e36","4--methylumbelliferone","[[50.1923, 53.5784, 55.8851, 60.2144, 71.4426, 77.3446, 84.4132, 91.8282, 95.078, 101.724, 102.641, 105.07, 107.691, 121.065, 129.366, 159.88, 177.055, 178.06], [3589.5, 4008.65, 3771.4, 4340.65, 5402.04, 5407.08, 4487.47, 4403.9, 6648.17, 4719.54, 4858.82, 9700.4, 4925.29, 5676.47, 4910.44, 5484.82, 200502.0, 7815.74]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[5.0679606,"('nist', '1226894')",177,2913923.5,8,0.516559088925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1226894,"8-Methoxycoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"ODRDTKMYQDXVGG-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3","COC1=CC=CC2=C1OC(=O)C=C2",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[5.0679606,"('nist', '1228062')",177,2913923.5,9,0.506238268521,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1228062,"Resodiacetophenone",null,4,177.0546,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[5.0679606,"('metatlas', 'e03d4cdbf0aa45d187611e9609b13b55')",177,2913923.5,10,0.514615054463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","e03d4cdbf0aa45d187611e9609b13b55","4-methylumbelliferone","[[55.0189, 57.0709, 60.7011, 68.998, 74.0975, 77.04, 79.0551, 81.0707, 89.0605, 91.0549, 93.0706, 101.612, 103.055, 105.071, 106.042, 114.98, 115.055, 121.065, 122.08, 131.049, 133.065, 149.023, 149.06, 177.055, 178.058], [57116.9, 12284.8, 9716.81, 41852.0, 16880.7, 13030.7, 88794.6, 20296.4, 23325.8, 69653.5, 58386.1, 9809.63, 109736.0, 744297.0, 202705.0, 11880.4, 50065.8, 424743.0, 11742.0, 19875.2, 183744.0, 20631.9, 244437.0, 24642000.0, 1093030.0]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[8.8626437,"('nist', '1227391')",177,5654428,5,0.508602982742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1227391,"4-Hydroxy-6-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"WIRGBZBGYNIZIB-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3","CC1=CC2=C(C=C1)OC(=O)C=C2O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[8.8626437,"('nist', '1226688')",177,5654428,5,0.514990354448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1226688,"4-Hydroxy-7-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"MHZZDYJKWIQMFN-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3","CC1=CC2=C(C=C1)C(=CC(=O)O2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[8.8626437,"('metatlas', 'e03d4cdbf0aa45d187611e9609b13b55')",177,5654428,7,0.515867584276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","e03d4cdbf0aa45d187611e9609b13b55","4-methylumbelliferone","[[55.0189, 57.0709, 60.7011, 68.998, 74.0975, 77.04, 79.0551, 81.0707, 89.0605, 91.0549, 93.0706, 101.612, 103.055, 105.071, 106.042, 114.98, 115.055, 121.065, 122.08, 131.049, 133.065, 149.023, 149.06, 177.055, 178.058], [57116.9, 12284.8, 9716.81, 41852.0, 16880.7, 13030.7, 88794.6, 20296.4, 23325.8, 69653.5, 58386.1, 9809.63, 109736.0, 744297.0, 202705.0, 11880.4, 50065.8, 424743.0, 11742.0, 19875.2, 183744.0, 20631.9, 244437.0, 24642000.0, 1093030.0]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[8.8626437,"('metatlas', '925586c3c8dc428ea324f833fdeb0e36')",177,5654428,3,0.508459834605,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","925586c3c8dc428ea324f833fdeb0e36","4--methylumbelliferone","[[50.1923, 53.5784, 55.8851, 60.2144, 71.4426, 77.3446, 84.4132, 91.8282, 95.078, 101.724, 102.641, 105.07, 107.691, 121.065, 129.366, 159.88, 177.055, 178.06], [3589.5, 4008.65, 3771.4, 4340.65, 5402.04, 5407.08, 4487.47, 4403.9, 6648.17, 4719.54, 4858.82, 9700.4, 4925.29, 5676.47, 4910.44, 5484.82, 200502.0, 7815.74]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[5.4344874,"('nist', '1226687')",177,2685211.75,3,0.504233600388,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1226687,"4-Hydroxy-7-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"MHZZDYJKWIQMFN-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3","CC1=CC2=C(C=C1)C(=CC(=O)O2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[3.8679681,"('nist', '1226687')",177,4454715.5,4,0.502721143525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1226687,"4-Hydroxy-7-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"MHZZDYJKWIQMFN-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3","CC1=CC2=C(C=C1)C(=CC(=O)O2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[3.8679681,"('nist', '1227390')",177,4454715.5,4,0.501522718204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227390,"4-Hydroxy-6-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"WIRGBZBGYNIZIB-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3","CC1=CC2=C(C=C1)OC(=O)C=C2O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.3862186,"('nist', '1227895')",177,8978070,6,0.502774478469,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227895,"6-Hydroxy-4-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"IRUHWRSITUYICV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3","CC1=CC(=O)OC2=C1C=C(C=C2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.555964,"('nist', '1227221')",177,12206201,4,0.501398353133,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227221,"6-Methoxychromone",null,4,177.0546,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"PGFLLSYSGYEGHZ-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-6H,1H3","COC1=CC2=C(C=C1)OC=CC2=O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.555964,"('nist', '1227391')",177,12206201,6,0.501220195514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227391,"4-Hydroxy-6-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"WIRGBZBGYNIZIB-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3","CC1=CC2=C(C=C1)OC(=O)C=C2O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.555964,"('metatlas', '925586c3c8dc428ea324f833fdeb0e36')",177,12206201,3,0.514291532716,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","925586c3c8dc428ea324f833fdeb0e36","4--methylumbelliferone","[[50.1923, 53.5784, 55.8851, 60.2144, 71.4426, 77.3446, 84.4132, 91.8282, 95.078, 101.724, 102.641, 105.07, 107.691, 121.065, 129.366, 159.88, 177.055, 178.06], [3589.5, 4008.65, 3771.4, 4340.65, 5402.04, 5407.08, 4487.47, 4403.9, 6648.17, 4719.54, 4858.82, 9700.4, 4925.29, 5676.47, 4910.44, 5484.82, 200502.0, 7815.74]]",4,177.055,"positive",null,"cid",0,null,null,"C10H8O3",176.047344116,"HSHNITRMYYLLCV-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.8113873,"('nist', '1227391')",177,4507757,7,0.510384934183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1227391,"4-Hydroxy-6-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"WIRGBZBGYNIZIB-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3","CC1=CC2=C(C=C1)OC(=O)C=C2O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[4.8113873,"('nist', '1226688')",177,4507757,7,0.504986983198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1226688,"4-Hydroxy-7-methylcoumarin",null,4,177.0546,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C10H8O3",176.047344,"MHZZDYJKWIQMFN-UHFFFAOYSA-N","InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3","CC1=CC2=C(C=C1)C(=CC(=O)O2)O",12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,177,11.06]
[2.2344534,"('nist', '1188559')",132,2711861.5,3,0.510702891755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1188559,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2344534,"('metatlas', 'dd0233a19fe741c9aa3dfdfba356b88d')",132,2711861.5,6,0.508130701203,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","dd0233a19fe741c9aa3dfdfba356b88d","l-isoleucine","[[53.1997, 58.0659, 58.3278, 67.9673, 69.0707, 69.987, 74.0882, 80.9538, 86.0971, 87.1004, 90.6052, 94.5782, 103.055, 114.878, 120.844, 123.931, 125.585, 132.102], [1841.98, 1867.08, 1749.56, 1978.15, 53737.6, 2161.92, 1717.07, 1926.45, 580540.0, 21792.3, 1947.1, 2134.16, 3875.6, 2338.24, 2095.93, 2045.53, 2350.61, 15201.1]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2344534,"('metatlas', '318eec32293e4f5292bdefd5aaf39713')",132,2711861.5,4,0.512535391891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","318eec32293e4f5292bdefd5aaf39713","DL-ISOLEUCINE","[[52.8155, 57.3082, 64.6436, 68.8327, 69.0709, 70.074, 82.892, 84.3757, 86.0973, 87.1005, 94.6178, 114.092, 117.748, 132.102], [6535.23, 7490.36, 6783.67, 6839.51, 474357.0, 10478.1, 8004.09, 8320.44, 5082860.0, 158761.0, 8783.92, 12725.5, 8028.07, 101071.0]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2344534,"('mona', 'PR100169')",132,2711861.5,6,0.544582688151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","PR100169","L-Norleucine","[[69.0706, 86.0954, 88.0034, 99.5113, 115.9657, 132.1024], [6.774194, 100.0, 2.211385, 2.482732, 4.409867, 5.71537]]",4,132.10242,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C6H13NO2",131.094628656,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[3.0847429,"('mona', 'PR100169')",132,4414196.5,6,0.537604274309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","PR100169","L-Norleucine","[[69.0706, 86.0954, 88.0034, 99.5113, 115.9657, 132.1024], [6.774194, 100.0, 2.211385, 2.482732, 4.409867, 5.71537]]",4,132.10242,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C6H13NO2",131.094628656,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('mona', 'MT000035')",132,2000634.25,3,0.512164295447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","MT000035","trans-4-Hydroxy-L-proline","[[68.2, 72.2, 86.1, 87.1, 95.3, 96.0, 100.1, 113.1, 114.1, 115.2, 132.1, 133.1], [2.6, 0.9, 100.0, 2.5, 0.2, 0.7, 0.1, 0.4, 5.3, 0.2, 1.2, 0.1]]",1,132.1,"positive","[M+H]+",null,40,null,"LC-ESI-IT","C5H9NO3",131.058243148,"PMMYEEVYMWASQN-DMTCNVIQSA-N","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1","[H]OC(=O)C1([H])N([H])C([H])([H])C([H])(O[H])C1([H])[H]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('nist', '1188556')",132,2000634.25,3,0.521051610427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1188556,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('nist', '1188559')",132,2000634.25,3,0.500338535314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1188559,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('nist', '1188557')",132,2000634.25,3,0.508233334701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1188557,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('nist', '1188555')",132,2000634.25,3,0.548645972816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1188555,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('nist', '1188554')",132,2000634.25,3,0.511366470408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1188554,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('mona', 'CE000614')",132,2000634.25,3,0.539118514238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","CE000614","Isoleucine","[[69.07032, 86.096596, 132.102432], [6.708522, 100.0, 1.743506]]",6,132.10191,"positive","[M+H]+","CID","50.0eV",null,"LC-ESI-ITFT","C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","[H]OC(=O)C([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', 'dd0233a19fe741c9aa3dfdfba356b88d')",132,2000634.25,5,0.553013651897,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","dd0233a19fe741c9aa3dfdfba356b88d","l-isoleucine","[[53.1997, 58.0659, 58.3278, 67.9673, 69.0707, 69.987, 74.0882, 80.9538, 86.0971, 87.1004, 90.6052, 94.5782, 103.055, 114.878, 120.844, 123.931, 125.585, 132.102], [1841.98, 1867.08, 1749.56, 1978.15, 53737.6, 2161.92, 1717.07, 1926.45, 580540.0, 21792.3, 1947.1, 2134.16, 3875.6, 2338.24, 2095.93, 2045.53, 2350.61, 15201.1]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', '4ec7726f7c6f4c709e63af6001937b45')",132,2000634.25,4,0.526149848758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","4ec7726f7c6f4c709e63af6001937b45","L-leucine","[[51.7695, 60.1408, 72.3091, 76.5014, 83.3483, 86.0971, 87.1003, 132.102], [1560.43, 1576.62, 1859.88, 1802.9, 1832.54, 585947.0, 16455.3, 22494.8]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"ROHFNLRQFUQHCH-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', '4d60ac06c206441e88226f9d8f1f124e')",132,2000634.25,4,0.515921717958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","4d60ac06c206441e88226f9d8f1f124e","isoleucine","[[51.0053, 51.6623, 54.0121, 54.328, 55.2777, 58.0977, 58.9816, 69.071, 86.0974, 87.1008, 121.602, 132.103], [2034.43, 2228.71, 2164.29, 2066.56, 2245.5, 2105.72, 2254.36, 41822.8, 433756.0, 22292.9, 2518.69, 5459.25]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', '318eec32293e4f5292bdefd5aaf39713')",132,2000634.25,4,0.546799686588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","318eec32293e4f5292bdefd5aaf39713","DL-ISOLEUCINE","[[52.8155, 57.3082, 64.6436, 68.8327, 69.0709, 70.074, 82.892, 84.3757, 86.0973, 87.1005, 94.6178, 114.092, 117.748, 132.102], [6535.23, 7490.36, 6783.67, 6839.51, 474357.0, 10478.1, 8004.09, 8320.44, 5082860.0, 158761.0, 8783.92, 12725.5, 8028.07, 101071.0]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', 'e7601c3df0c8447c82dd391da4e875d6')",132,2000634.25,3,0.519343046319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","e7601c3df0c8447c82dd391da4e875d6","leucine","[[86.0975, 87.1008, 89.3706, 108.071, 132.102], [333432.0, 4830.57, 2325.24, 2242.25, 4171.11]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"ROHFNLRQFUQHCH-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', 'a95ea83e819246da8cfdbea92a641f94')",132,2000634.25,5,0.531750866866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","a95ea83e819246da8cfdbea92a641f94","L-Norleucine","[[52.9132, 53.9553, 59.2875, 59.702, 69.0708, 86.0972, 87.0951, 87.1004, 108.5, 112.235, 129.305, 132.102], [3900.74, 3582.72, 3552.06, 3946.27, 151035.0, 4236450.0, 8567.77, 147192.0, 4662.17, 4573.49, 4070.92, 75282.1]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('metatlas', 'f3d2e9f1d51a4847a3229ab895b84194')",132,2000634.25,3,0.54065546679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","f3d2e9f1d51a4847a3229ab895b84194","DL-Leucine","[[50.4856, 53.7233, 54.2718, 60.3272, 65.9816, 78.986, 86.0973, 86.7415, 87.1006, 99.011, 132.102], [7535.11, 8780.92, 8535.08, 8351.98, 8893.31, 9538.68, 3758980.0, 9183.53, 113776.0, 7681.74, 103603.0]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"ROHFNLRQFUQHCH-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",null,1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[2.2658277,"('mona', 'PR100169')",132,2000634.25,6,0.551309920297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","PR100169","L-Norleucine","[[69.0706, 86.0954, 88.0034, 99.5113, 115.9657, 132.1024], [6.774194, 100.0, 2.211385, 2.482732, 4.409867, 5.71537]]",4,132.10242,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C6H13NO2",131.094628656,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",1661,"WT","WaterND",-905535.10024,342928.532613,-2.64059421752,0.0385098233631,"132.1021@2.35",0.212985954444,132,2.35]
[3.5158572,"('nist', '1112491')",194,4402073,3,0.567829798396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1112491,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[3.5158572,"('nist', '1112492')",194,4402073,4,0.544039048691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1112492,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[3.5158572,"('nist', '1143724')",194,4402073,6,0.511888730858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1143724,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[3.5158572,"('nist', '1143723')",194,4402073,5,0.518694376961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1143723,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[3.5158572,"('nist', '1112490')",194,4402073,3,0.607624077713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1112490,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1073286')",194,9752682,4,0.580250519013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1073286,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1143722')",194,9752682,3,0.790359360694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1143722,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1112491')",194,9752682,5,0.650306865317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1112491,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1073285')",194,9752682,4,0.648234276046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1073285,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1073284')",194,9752682,4,0.687796177412,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1073284,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1127594')",194,9752682,6,0.510967476111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1127594,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1143721')",194,9752682,3,0.800582976626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1143721,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1112492')",194,9752682,5,0.619972783937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1112492,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1143724')",194,9752682,6,0.681808497541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1143724,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1143723')",194,9752682,6,0.738436254073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1143723,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1143725')",194,9752682,7,0.581508499287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1143725,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1112490')",194,9752682,5,0.691873165736,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1112490,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1112493')",194,9752682,5,0.519503810152,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1112493,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1127595')",194,9752682,6,0.554665613708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1127595,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0173544,"('nist', '1127593')",194,9752682,6,0.6490701836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1127593,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1112491')",194,16091132,4,0.533180548597,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1112491,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1073285')",194,16091132,3,0.527783725881,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1073285,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1073284')",194,16091132,3,0.556948193415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1073284,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1112492')",194,16091132,5,0.506353444379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1112492,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1143724')",194,16091132,5,0.567016336083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1143724,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1143723')",194,16091132,5,0.61976826711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1143723,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1112490')",194,16091132,4,0.565608973356,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1112490,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1127595')",194,16091132,6,0.500275281835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1127595,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[4.0257809,"('nist', '1127593')",194,16091132,6,0.567161945887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1127593,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"WT","WaterND",-114097.667703,36223.3371592,-3.14983865793,0.0198187802038,"194.0798@2.73",0.151961207795,194,2.73]
[5.8360509,"('nist', '1186122')",229,1893391.125,8,0.845051080327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186122,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023004')",229,1893391.125,5,0.841990896295,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023004","Benzophenone-3","[[53.0386, 77.0386, 95.0493, 105.0335, 151.039, 229.0858], [0.223736, 0.518947, 0.200036, 42.056957, 100.0, 24.077043]]",4,229.0859,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023002')",229,1893391.125,3,0.591286774984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023002","Benzophenone-3","[[105.0335, 151.0388, 229.0859], [0.343926, 0.921426, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023007')",229,1893391.125,9,0.579144774149,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023007","Benzophenone-3","[[51.0229, 52.0308, 53.0386, 55.0178, 65.0386, 67.0542, 68.9972, 77.0386, 79.0179, 80.0257, 81.0336, 93.0335, 95.0492, 98.0362, 105.0335, 105.0448, 108.0206, 110.0363, 111.0439, 121.0397, 123.0442, 136.0156, 139.0545, 140.062, 141.0544, 151.039, 152.0624, 168.0573], [0.628958, 0.580341, 6.611393, 0.863683, 5.573573, 3.627406, 1.442348, 14.571522, 0.222631, 2.096459, 1.396965, 0.555612, 67.629223, 0.695814, 42.450312, 13.275986, 20.180702, 0.391934, 0.549179, 1.427291, 6.946042, 1.315605, 0.437791, 1.399331, 0.646015, 100.0, 0.538253, 1.790763]]",4,229.0859,"positive","[M+H]+","HCD","90 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023003')",229,1893391.125,3,0.755551646954,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023003","Benzophenone-3","[[105.0335, 151.039, 229.0861], [11.880889, 30.90094, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023009')",229,1893391.125,3,0.753587555852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023009","Benzophenone-3","[[105.0335, 151.039, 229.0859], [11.296277, 30.92209, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023008')",229,1893391.125,3,0.582162493023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023008","Benzophenone-3","[[105.0333, 151.039, 229.0858], [0.226563, 0.918115, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023010')",229,1893391.125,5,0.847021639723,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023010","Benzophenone-3","[[53.0385, 77.0385, 95.0492, 105.0335, 151.039, 211.0757, 229.0858], [0.108005, 0.396765, 0.16125, 42.311443, 100.0, 0.146022, 24.482281]]",4,229.0859,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186125')",229,1893391.125,9,0.685375626837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186125,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023005')",229,1893391.125,7,0.696052722487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023005","Benzophenone-3","[[53.0386, 68.9974, 77.0386, 81.0332, 95.0492, 105.0335, 108.0208, 123.0441, 136.0161, 151.039, 168.0567], [0.475818, 0.151546, 1.258788, 0.138847, 3.792864, 43.679758, 0.534677, 1.087069, 0.102244, 100.0, 0.333635]]",4,229.0859,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'SM814303')",229,1893391.125,10,0.818657492422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","SM814303","Oxybenzone","[[53.0388, 65.0386, 67.0543, 77.0385, 81.0334, 94.0413, 95.0491, 105.0334, 108.0204, 123.044, 151.0389, 168.0569, 169.0497, 229.0859], [0.449445, 0.256351, 0.139241, 0.938576, 0.149425, 0.176448, 5.139973, 45.824352, 0.46569, 0.65666, 100.0, 0.174798, 0.111769, 80.76083]]",4,229.0859,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'SM862902')",229,1893391.125,10,0.808887449799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","SM862902","Benzophenone-3","[[53.0388, 65.0387, 67.0543, 77.0386, 81.0335, 94.0413, 95.0491, 105.0335, 108.0204, 123.0441, 141.0547, 151.0389, 168.0567, 211.0753, 229.0859], [0.226489, 0.179985, 0.170259, 1.344449, 0.117144, 0.219345, 4.939835, 45.475133, 0.301831, 0.60341, 0.104038, 100.0, 0.118905, 0.104388, 84.374569]]",4,229.0859,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186124')",229,1893391.125,6,0.73262820483,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186124,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023011')",229,1893391.125,7,0.722252249199,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023011","Benzophenone-3","[[53.0385, 77.0385, 95.0491, 105.0335, 108.0206, 123.0441, 136.0151, 151.0389, 168.057, 229.0858], [0.529619, 1.401657, 3.368063, 42.224869, 0.384918, 0.928045, 0.124316, 100.0, 0.304368, 1.553305]]",4,229.0859,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186132')",229,1893391.125,3,0.674773764366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186132,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023006')",229,1893391.125,9,0.652725909251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023006","Benzophenone-3","[[53.0386, 55.0178, 65.0386, 67.0543, 68.9971, 77.0386, 79.0177, 80.0257, 81.0335, 93.0334, 95.0492, 105.0335, 105.0449, 108.0206, 110.0366, 111.0441, 121.0396, 123.0442, 136.0155, 140.0621, 141.0544, 151.039, 168.0568], [2.067022, 0.233508, 1.119691, 0.818428, 0.412021, 4.600426, 0.153053, 0.522088, 0.613793, 0.164253, 23.512091, 41.912468, 4.427772, 4.297066, 0.182568, 0.183584, 0.583093, 3.598709, 0.587808, 0.362279, 0.263006, 100.0, 0.928529]]",4,229.0859,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023012')",229,1893391.125,9,0.648154634446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023012","Benzophenone-3","[[51.0228, 53.0385, 55.0177, 65.0385, 67.0542, 68.9971, 77.0386, 79.0179, 80.0257, 81.0335, 93.0334, 95.0491, 105.0335, 105.0446, 108.0206, 110.0357, 121.0396, 123.0441, 136.0155, 140.0621, 141.0544, 151.0389, 152.062, 168.0571], [0.148695, 2.09559, 0.155487, 0.909635, 0.866642, 0.379955, 4.308828, 0.114595, 0.372286, 0.407685, 0.174765, 22.576657, 41.646352, 3.942276, 4.005265, 0.177955, 0.419853, 3.700394, 0.514046, 0.168654, 0.29336, 100.0, 0.156137, 0.786921]]",4,229.0859,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EQ324101')",229,1893391.125,3,0.527921598729,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EQ324101","Resveratrol","[[85.0284, 91.0542, 95.0491, 107.0491, 111.044, 119.0491, 120.0567, 121.0283, 123.044, 135.044, 136.0516, 141.0698, 145.0648, 157.0648, 159.0801, 165.0697, 169.0646, 171.0439, 173.0599, 183.0804, 187.0753, 193.0645, 201.0905, 211.0753, 229.0857], [0.101065, 0.976059, 0.38801, 3.092771, 1.263371, 5.991179, 0.228361, 0.202338, 0.218214, 19.36543, 0.243855, 0.193645, 0.659248, 0.127295, 0.279523, 0.455327, 0.106279, 0.139928, 0.102749, 1.831987, 0.395872, 0.516741, 0.422945, 3.455768, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C14H12O3",228.078644244,"LUKBXSAWLPMMSZ-OWOJBTEDSA-N","InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])=C([H])C=2C([H])=C(O[H])C([H])=C(O[H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186123')",229,1893391.125,7,0.793556474522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186123,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186121')",229,1893391.125,6,0.78760275921,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186121,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'EA023013')",229,1893391.125,9,0.572109650854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","EA023013","Benzophenone-3","[[51.0229, 52.0307, 53.0385, 55.0178, 65.0386, 67.0542, 68.9971, 77.0386, 79.0177, 80.0256, 81.0334, 93.0334, 95.0491, 98.0362, 105.0335, 105.0446, 108.0205, 111.044, 121.0396, 123.0441, 136.0153, 139.0542, 140.062, 141.0546, 151.0389, 152.0623, 168.057], [0.419803, 0.38721, 6.691095, 0.912005, 5.561066, 3.354558, 1.224382, 15.487213, 0.232343, 1.62562, 1.30396, 0.729076, 73.429948, 0.56853, 44.694006, 13.574699, 22.441765, 0.532424, 1.417063, 7.526946, 1.472289, 0.574187, 1.438774, 0.651245, 100.0, 0.58247, 1.729791]]",4,229.0859,"positive","[M+H]+","HCD","90 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('nist', '1186126')",229,1893391.125,9,0.585109734311,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186126,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'TUE00132')",229,1893391.125,5,0.771780681069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","TUE00132","Benzophenone-3","[[57.0697, 77.0386, 95.0491, 105.0335, 151.0389, 229.0859], [0.905818, 7.186327, 3.297844, 48.864204, 100.0, 6.284353]]",4,229.08593,"positive","[M+H]+",null,"20.0V",null,"LC-ESI-QTOF","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8360509,"('mona', 'TUE00131')",229,1893391.125,3,0.793484880831,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","mona","TUE00131","Benzophenone-3","[[77.0387, 105.0335, 151.0389, 229.0861], [1.342047, 19.38438, 43.936582, 100.0]]",4,229.08593,"positive","[M+H]+",null,"10.0V",null,"LC-ESI-QTOF","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1153717')",229,2513802,3,0.536506487211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153717,"Trioxsalen",null,4,229.0859,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"FMHHVULEAZTJMA-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3","CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186122')",229,2513802,9,0.864634630354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186122,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023004')",229,2513802,5,0.856464415475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023004","Benzophenone-3","[[53.0386, 77.0386, 95.0493, 105.0335, 151.039, 229.0858], [0.223736, 0.518947, 0.200036, 42.056957, 100.0, 24.077043]]",4,229.0859,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023002')",229,2513802,3,0.611850535215,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023002","Benzophenone-3","[[105.0335, 151.0388, 229.0859], [0.343926, 0.921426, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023007')",229,2513802,9,0.592015395397,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023007","Benzophenone-3","[[51.0229, 52.0308, 53.0386, 55.0178, 65.0386, 67.0542, 68.9972, 77.0386, 79.0179, 80.0257, 81.0336, 93.0335, 95.0492, 98.0362, 105.0335, 105.0448, 108.0206, 110.0363, 111.0439, 121.0397, 123.0442, 136.0156, 139.0545, 140.062, 141.0544, 151.039, 152.0624, 168.0573], [0.628958, 0.580341, 6.611393, 0.863683, 5.573573, 3.627406, 1.442348, 14.571522, 0.222631, 2.096459, 1.396965, 0.555612, 67.629223, 0.695814, 42.450312, 13.275986, 20.180702, 0.391934, 0.549179, 1.427291, 6.946042, 1.315605, 0.437791, 1.399331, 0.646015, 100.0, 0.538253, 1.790763]]",4,229.0859,"positive","[M+H]+","HCD","90 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
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[5.8518176,"('mona', 'EA023003')",229,2513802,3,0.775030391736,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023003","Benzophenone-3","[[105.0335, 151.039, 229.0861], [11.880889, 30.90094, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023009')",229,2513802,3,0.773313134035,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023009","Benzophenone-3","[[105.0335, 151.039, 229.0859], [11.296277, 30.92209, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023008')",229,2513802,3,0.604307357121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023008","Benzophenone-3","[[105.0333, 151.039, 229.0858], [0.226563, 0.918115, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1153715')",229,2513802,3,0.552745001787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153715,"Trioxsalen",null,4,229.0859,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"FMHHVULEAZTJMA-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3","CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023010')",229,2513802,5,0.862287709428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023010","Benzophenone-3","[[53.0385, 77.0385, 95.0492, 105.0335, 151.039, 211.0757, 229.0858], [0.108005, 0.396765, 0.16125, 42.311443, 100.0, 0.146022, 24.482281]]",4,229.0859,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186125')",229,2513802,10,0.662712939711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186125,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023005')",229,2513802,6,0.670915573903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023005","Benzophenone-3","[[53.0386, 68.9974, 77.0386, 81.0332, 95.0492, 105.0335, 108.0208, 123.0441, 136.0161, 151.039, 168.0567], [0.475818, 0.151546, 1.258788, 0.138847, 3.792864, 43.679758, 0.534677, 1.087069, 0.102244, 100.0, 0.333635]]",4,229.0859,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
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[5.8518176,"('nist', '1186124')",229,2513802,6,0.735778520628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186124,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023011')",229,2513802,7,0.710304294553,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023011","Benzophenone-3","[[53.0385, 77.0385, 95.0491, 105.0335, 108.0206, 123.0441, 136.0151, 151.0389, 168.057, 229.0858], [0.529619, 1.401657, 3.368063, 42.224869, 0.384918, 0.928045, 0.124316, 100.0, 0.304368, 1.553305]]",4,229.0859,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1153713')",229,2513802,3,0.594940573007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153713,"Trioxsalen",null,4,229.0859,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"FMHHVULEAZTJMA-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3","CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186132')",229,2513802,3,0.675797059032,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186132,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1153714')",229,2513802,3,0.596991429861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153714,"Trioxsalen",null,4,229.0859,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"FMHHVULEAZTJMA-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3","CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023006')",229,2513802,8,0.650151115235,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023006","Benzophenone-3","[[53.0386, 55.0178, 65.0386, 67.0543, 68.9971, 77.0386, 79.0177, 80.0257, 81.0335, 93.0334, 95.0492, 105.0335, 105.0449, 108.0206, 110.0366, 111.0441, 121.0396, 123.0442, 136.0155, 140.0621, 141.0544, 151.039, 168.0568], [2.067022, 0.233508, 1.119691, 0.818428, 0.412021, 4.600426, 0.153053, 0.522088, 0.613793, 0.164253, 23.512091, 41.912468, 4.427772, 4.297066, 0.182568, 0.183584, 0.583093, 3.598709, 0.587808, 0.362279, 0.263006, 100.0, 0.928529]]",4,229.0859,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023012')",229,2513802,9,0.664788194546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023012","Benzophenone-3","[[51.0228, 53.0385, 55.0177, 65.0385, 67.0542, 68.9971, 77.0386, 79.0179, 80.0257, 81.0335, 93.0334, 95.0491, 105.0335, 105.0446, 108.0206, 110.0357, 121.0396, 123.0441, 136.0155, 140.0621, 141.0544, 151.0389, 152.062, 168.0571], [0.148695, 2.09559, 0.155487, 0.909635, 0.866642, 0.379955, 4.308828, 0.114595, 0.372286, 0.407685, 0.174765, 22.576657, 41.646352, 3.942276, 4.005265, 0.177955, 0.419853, 3.700394, 0.514046, 0.168654, 0.29336, 100.0, 0.156137, 0.786921]]",4,229.0859,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EQ324101')",229,2513802,3,0.550327993639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EQ324101","Resveratrol","[[85.0284, 91.0542, 95.0491, 107.0491, 111.044, 119.0491, 120.0567, 121.0283, 123.044, 135.044, 136.0516, 141.0698, 145.0648, 157.0648, 159.0801, 165.0697, 169.0646, 171.0439, 173.0599, 183.0804, 187.0753, 193.0645, 201.0905, 211.0753, 229.0857], [0.101065, 0.976059, 0.38801, 3.092771, 1.263371, 5.991179, 0.228361, 0.202338, 0.218214, 19.36543, 0.243855, 0.193645, 0.659248, 0.127295, 0.279523, 0.455327, 0.106279, 0.139928, 0.102749, 1.831987, 0.395872, 0.516741, 0.422945, 3.455768, 100.0]]",4,229.0859,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C14H12O3",228.078644244,"LUKBXSAWLPMMSZ-OWOJBTEDSA-N","InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])=C([H])C=2C([H])=C(O[H])C([H])=C(O[H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186123')",229,2513802,7,0.81983803636,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186123,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186121')",229,2513802,6,0.804415795494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186121,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'EA023013')",229,2513802,9,0.594259935781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","EA023013","Benzophenone-3","[[51.0229, 52.0307, 53.0385, 55.0178, 65.0386, 67.0542, 68.9971, 77.0386, 79.0177, 80.0256, 81.0334, 93.0334, 95.0491, 98.0362, 105.0335, 105.0446, 108.0205, 111.044, 121.0396, 123.0441, 136.0153, 139.0542, 140.062, 141.0546, 151.0389, 152.0623, 168.057], [0.419803, 0.38721, 6.691095, 0.912005, 5.561066, 3.354558, 1.224382, 15.487213, 0.232343, 1.62562, 1.30396, 0.729076, 73.429948, 0.56853, 44.694006, 13.574699, 22.441765, 0.532424, 1.417063, 7.526946, 1.472289, 0.574187, 1.438774, 0.651245, 100.0, 0.58247, 1.729791]]",4,229.0859,"positive","[M+H]+","HCD","90 % (nominal)",null,"LC-ESI-ITFT","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('nist', '1186126')",229,2513802,10,0.580885356416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186126,"2-Hydroxy-4-methoxybenzophenone",null,4,229.0859,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C14H12O3",228.078644,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'TUE00132')",229,2513802,5,0.785656139421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","TUE00132","Benzophenone-3","[[57.0697, 77.0386, 95.0491, 105.0335, 151.0389, 229.0859], [0.905818, 7.186327, 3.297844, 48.864204, 100.0, 6.284353]]",4,229.08593,"positive","[M+H]+",null,"20.0V",null,"LC-ESI-QTOF","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[5.8518176,"('mona', 'TUE00131')",229,2513802,3,0.811484001686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","mona","TUE00131","Benzophenone-3","[[77.0387, 105.0335, 151.0389, 229.0861], [1.342047, 19.38438, 43.936582, 100.0]]",4,229.08593,"positive","[M+H]+",null,"10.0V",null,"LC-ESI-QTOF","C14H12O3",228.078644244,"DXGLGDHPHMLXJC-UHFFFAOYSA-N","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3","[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)C=2C([H])=C([H])C([H])=C([H])C2[H]",3555,"WT","WaterND",-628975.826573,205696.460409,-3.05778633877,0.0222881735666,"229.0953@2.48",0.161335319697,229,2.48]
[3.6071587,"('nist', '1189763')",214,8099546,3,0.530924487105,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1189763,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",9329,"WT","WaterND",668390.6944,260921.673707,2.56165264044,0.0428133118392,"214.0859@3.17",0.223250683263,214,3.17]
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[4.5743291,"('nist', '1189763')",214,8176033.5,3,0.513087255673,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1189763,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",9329,"WT","WaterND",668390.6944,260921.673707,2.56165264044,0.0428133118392,"214.0859@3.17",0.223250683263,214,3.17]
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[6.4572546,"('nist', '1132998')",345,1170691,7,0.712768105399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1132998,"(+/-)-16(17)-Epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"BCTXZWCPBLWCRV-ZYADFMMDSA-N","InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-","CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
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[6.4572546,"('nist', '1067382')",345,1170691,5,0.657908807048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1067382,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
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[6.4572546,"('nist', '1067381')",345,1170691,5,0.728039281509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1067381,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
[6.4572546,"('nist', '1067381')",345,1170691,5,0.728039281509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1067381,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",13053,"WT","WaterND",9069.2572262,3610.33002276,2.51202997206,0.0457774448718,"345.1866@8.48",0.228634525088,345,8.48]
[6.4572546,"('nist', '1186866')",345,1170691,6,0.663804969714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1186866,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
[6.4572546,"('nist', '1186866')",345,1170691,6,0.663804969714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1186866,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",13053,"WT","WaterND",9069.2572262,3610.33002276,2.51202997206,0.0457774448718,"345.1866@8.48",0.228634525088,345,8.48]
[6.4471512,"('nist', '1132777')",345,1200332.375,3,0.752925636478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132777,"19,20-DiHDPA",null,4,345.2424,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H34O4",362.24571,"FFXKPSNQCPNORO-MBYQGORISA-N","InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-","CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
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[6.4471512,"('nist', '1132997')",345,1200332.375,3,0.752533949468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132997,"(+/-)-16(17)-Epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"BCTXZWCPBLWCRV-ZYADFMMDSA-N","InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-","CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
[6.4471512,"('nist', '1132997')",345,1200332.375,3,0.752533949468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132997,"(+/-)-16(17)-Epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"BCTXZWCPBLWCRV-ZYADFMMDSA-N","InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-","CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O",13053,"WT","WaterND",9069.2572262,3610.33002276,2.51202997206,0.0457774448718,"345.1866@8.48",0.228634525088,345,8.48]
[6.4471512,"('nist', '1133053')",345,1200332.375,3,0.769520376474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133053,"19(20)-EpDPE",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"OSXOPUBJJDUAOJ-MWEXLPNRSA-N","InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1","CCC1C(O1)CC=CCC=CCC=CCC=CCC=CCCC(=O)O",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
[6.4471512,"('nist', '1133053')",345,1200332.375,3,0.769520376474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133053,"19(20)-EpDPE",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"OSXOPUBJJDUAOJ-MWEXLPNRSA-N","InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1","CCC1C(O1)CC=CCC=CCC=CCC=CCC=CCCC(=O)O",13053,"WT","WaterND",9069.2572262,3610.33002276,2.51202997206,0.0457774448718,"345.1866@8.48",0.228634525088,345,8.48]
[6.4471512,"('nist', '1186865')",345,1200332.375,3,0.643128755993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1186865,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,345,2.25]
[6.4471512,"('nist', '1186865')",345,1200332.375,3,0.643128755993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1186865,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",13053,"WT","WaterND",9069.2572262,3610.33002276,2.51202997206,0.0457774448718,"345.1866@8.48",0.228634525088,345,8.48]
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141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component 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204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, 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1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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0.00054857990946]",1.16137581017E-3,"KMAQZIILEGKYQZ-UHFFFAOYSA-N",62374,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420",null,"C6H4ClNO2",{"$nulls":3},"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},156.993056048,"1-Chloro-3-nitrobenzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",0,1,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,62374,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420",null,"C6H4ClNO2",{"$nulls":3},"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},156.993056048,"1-Chloro-3-nitrobenzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",0,1,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,62374,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420",null,"C6H4ClNO2",{"$nulls":3},"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},156.993056048,"1-Chloro-3-nitrobenzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",0,1,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, 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KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical 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7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNYXWUAVBSJWPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00202132660462,"DNYXWUAVBSJWPR-UHFFFAOYSA-N",23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNYXWUAVBSJWPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00202132660462,"DNYXWUAVBSJWPR-UHFFFAOYSA-N",23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNYXWUAVBSJWPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00202132660462,"DNYXWUAVBSJWPR-UHFFFAOYSA-N",23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0585677,4078098.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.939960479736328, 3718.168701171875), (54.947769165039062, 2501.90966796875), (55.935348510742188, 238679.640625), (55.946144104003906, 9959.76171875), (58.794448852539062, 1539.3311767578125), (62.336078643798828, 1831.809326171875), (65.583641052246094, 1869.4710693359375), (69.499015808105469, 1796.682861328125), (70.942619323730469, 33304.34765625), (70.958747863769531, 19105.212890625), (71.930084228515625, 7381.34423828125), (72.933868408203125, 2335.04931640625), (72.937904357910156, 50359.95703125), (73.945770263671875, 3046.83544921875), (78.997711181640625, 14668.2783203125), (86.937171936035156, 2681.14892578125), (87.474472045898438, 1689.7728271484375), (88.953018188476562, 18470.376953125), (88.969032287597656, 45204.02734375), (89.940383911132812, 14062.2265625), (90.948265075683594, 56979.0546875), (96.972251892089844, 12191.388671875), (97.008148193359375, 61708.4140625), (97.242286682128906, 1945.009521484375), (99.935554504394531, 2642.8271484375), (102.23483276367188, 2026.8291015625), (103.94327545166016, 3066.841796875), (105.93533325195312, 20431.33203125), (106.96328735351562, 3000.824462890625), (106.97946929931641, 7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNYXWUAVBSJWPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00202132660462,"DNYXWUAVBSJWPR-UHFFFAOYSA-N",23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,{"$nulls":3},"C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0585677,4078098.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.939960479736328, 3718.168701171875), (54.947769165039062, 2501.90966796875), (55.935348510742188, 238679.640625), (55.946144104003906, 9959.76171875), (58.794448852539062, 1539.3311767578125), (62.336078643798828, 1831.809326171875), (65.583641052246094, 1869.4710693359375), (69.499015808105469, 1796.682861328125), (70.942619323730469, 33304.34765625), (70.958747863769531, 19105.212890625), (71.930084228515625, 7381.34423828125), (72.933868408203125, 2335.04931640625), (72.937904357910156, 50359.95703125), (73.945770263671875, 3046.83544921875), (78.997711181640625, 14668.2783203125), (86.937171936035156, 2681.14892578125), (87.474472045898438, 1689.7728271484375), (88.953018188476562, 18470.376953125), (88.969032287597656, 45204.02734375), (89.940383911132812, 14062.2265625), (90.948265075683594, 56979.0546875), (96.972251892089844, 12191.388671875), (97.008148193359375, 61708.4140625), (97.242286682128906, 1945.009521484375), (99.935554504394531, 2642.8271484375), (102.23483276367188, 2026.8291015625), (103.94327545166016, 3066.841796875), (105.93533325195312, 20431.33203125), (106.96328735351562, 3000.824462890625), (106.97946929931641, 7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZPNFYXFSHGGBE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00279546925166,"RZPNFYXFSHGGBE-UHFFFAOYSA-N",111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0585677,4078098.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.939960479736328, 3718.168701171875), (54.947769165039062, 2501.90966796875), (55.935348510742188, 238679.640625), (55.946144104003906, 9959.76171875), (58.794448852539062, 1539.3311767578125), (62.336078643798828, 1831.809326171875), (65.583641052246094, 1869.4710693359375), (69.499015808105469, 1796.682861328125), (70.942619323730469, 33304.34765625), (70.958747863769531, 19105.212890625), (71.930084228515625, 7381.34423828125), (72.933868408203125, 2335.04931640625), (72.937904357910156, 50359.95703125), (73.945770263671875, 3046.83544921875), (78.997711181640625, 14668.2783203125), (86.937171936035156, 2681.14892578125), (87.474472045898438, 1689.7728271484375), (88.953018188476562, 18470.376953125), (88.969032287597656, 45204.02734375), (89.940383911132812, 14062.2265625), (90.948265075683594, 56979.0546875), (96.972251892089844, 12191.388671875), (97.008148193359375, 61708.4140625), (97.242286682128906, 1945.009521484375), (99.935554504394531, 2642.8271484375), (102.23483276367188, 2026.8291015625), (103.94327545166016, 3066.841796875), (105.93533325195312, 20431.33203125), (106.96328735351562, 3000.824462890625), (106.97946929931641, 7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZPNFYXFSHGGBE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00279546925166,"RZPNFYXFSHGGBE-UHFFFAOYSA-N",111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.0585677,4078098.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.939960479736328, 3718.168701171875), (54.947769165039062, 2501.90966796875), (55.935348510742188, 238679.640625), (55.946144104003906, 9959.76171875), (58.794448852539062, 1539.3311767578125), (62.336078643798828, 1831.809326171875), (65.583641052246094, 1869.4710693359375), (69.499015808105469, 1796.682861328125), (70.942619323730469, 33304.34765625), (70.958747863769531, 19105.212890625), (71.930084228515625, 7381.34423828125), (72.933868408203125, 2335.04931640625), (72.937904357910156, 50359.95703125), (73.945770263671875, 3046.83544921875), (78.997711181640625, 14668.2783203125), (86.937171936035156, 2681.14892578125), (87.474472045898438, 1689.7728271484375), (88.953018188476562, 18470.376953125), (88.969032287597656, 45204.02734375), (89.940383911132812, 14062.2265625), (90.948265075683594, 56979.0546875), (96.972251892089844, 12191.388671875), (97.008148193359375, 61708.4140625), (97.242286682128906, 1945.009521484375), (99.935554504394531, 2642.8271484375), (102.23483276367188, 2026.8291015625), (103.94327545166016, 3066.841796875), (105.93533325195312, 20431.33203125), (106.96328735351562, 3000.824462890625), (106.97946929931641, 7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZPNFYXFSHGGBE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00279546925166,"RZPNFYXFSHGGBE-UHFFFAOYSA-N",111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0585677,4078098.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.939960479736328, 3718.168701171875), (54.947769165039062, 2501.90966796875), (55.935348510742188, 238679.640625), (55.946144104003906, 9959.76171875), (58.794448852539062, 1539.3311767578125), (62.336078643798828, 1831.809326171875), (65.583641052246094, 1869.4710693359375), (69.499015808105469, 1796.682861328125), (70.942619323730469, 33304.34765625), (70.958747863769531, 19105.212890625), (71.930084228515625, 7381.34423828125), (72.933868408203125, 2335.04931640625), (72.937904357910156, 50359.95703125), (73.945770263671875, 3046.83544921875), (78.997711181640625, 14668.2783203125), (86.937171936035156, 2681.14892578125), (87.474472045898438, 1689.7728271484375), (88.953018188476562, 18470.376953125), (88.969032287597656, 45204.02734375), (89.940383911132812, 14062.2265625), (90.948265075683594, 56979.0546875), (96.972251892089844, 12191.388671875), (97.008148193359375, 61708.4140625), (97.242286682128906, 1945.009521484375), (99.935554504394531, 2642.8271484375), (102.23483276367188, 2026.8291015625), (103.94327545166016, 3066.841796875), (105.93533325195312, 20431.33203125), (106.96328735351562, 3000.824462890625), (106.97946929931641, 7979.4365234375), (106.99237060546875, 83182.625), (107.95078277587891, 40275.42578125), (108.95864868164062, 11894.21875), (111.96867370605469, 49928.84375), (112.96706390380859, 37278.09375), (113.96408843994141, 12038.97265625), (115.96414947509766, 3741.32763671875), (116.96640777587891, 2148.746826171875), (117.93505859375, 2362.184326171875), (117.94607543945312, 9560.529296875), (121.95301818847656, 2274.07763671875), (123.94572448730469, 11793.189453125), (123.96617126464844, 2957.853515625), (125.00276184082031, 173527.734375), (125.96123504638672, 55625.35546875), (126.95588684082031, 4659.10595703125), (128.95098876953125, 221452.9375), (129.97911071777344, 22390.041015625), (130.97720336914062, 10209.8681640625), (131.9742431640625, 3280.187255859375), (135.94554138183594, 136416.5625), (135.95602416992188, 9866.923828125), (139.96311950683594, 3772.9658203125), (140.02633666992188, 1934.5450439453125), (140.96174621582031, 4113.3134765625), (146.96144104003906, 163022.578125), (146.98048400878906, 5222.619140625), (148.97796630859375, 2220.506591796875), (153.95591735839844, 96862.8984375), (153.96836853027344, 3514.0869140625), (157.86651611328125, 2060.4912109375), (157.97407531738281, 2973.64404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZPNFYXFSHGGBE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00279546925166,"RZPNFYXFSHGGBE-UHFFFAOYSA-N",111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,111308,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C2H8NO3PS",{"$nulls":3},"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",156.996250746,"Phosphocysteamine","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N","InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)","RZPNFYXFSHGGBE-UHFFFAOYSA-N",0,1,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,128898,{"$nulls":3},"C3F3N3",{"$nulls":3},"InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N",{"$nulls":6},135.00443166,"CYANURIC 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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(98.297248840332031, 4137.734375), (100.07621002197266, 7664.44140625), (101.06045532226562, 7980.48583984375), (103.94362640380859, 6963.412109375), (105.93511199951172, 42568.59765625), (106.9796142578125, 5359.11669921875), (106.99284362792969, 71637.40625), (107.95118713378906, 89474.9609375), (108.95900726318359, 9667.603515625), (111.05603790283203, 4740.623046875), (111.09242248535156, 6976.4052734375), (111.96916961669922, 43051.625), (112.06922912597656, 6119.75048828125), (112.07646179199219, 148684.9375), (112.96772766113281, 36948.15625), (113.10789489746094, 33505.8125), (113.96417236328125, 7518.38720703125), (116.06330108642578, 8563.21875), (116.07136535644531, 194195.296875), (117.07467651367188, 19522.857421875), (117.32579803466797, 4287.8125), (117.94649505615234, 19966.822265625), (123.94596862792969, 21055.0), (125.00318908691406, 116670.4140625), (125.96147918701172, 87349.3828125), (128.95137023925781, 401918.5625), (129.97958374023438, 19275.748046875), (132.20968627929688, 4270.32421875), (134.04742431640625, 4764.49169921875), (135.94589233398438, 239198.21875), (139.96290588378906, 5611.6005859375), (140.07096862792969, 7689.5419921875), (140.9617919921875, 4795.14013671875), (146.96189880371094, 230648.453125), (153.95648193359375, 155742.75), (154.83889770507812, 4302.11083984375), (157.09776306152344, 361600.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.68472425628e-06,"d":"1.68E-06"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,167350,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,179541,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,179541,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(98.297248840332031, 4137.734375), (100.07621002197266, 7664.44140625), (101.06045532226562, 7980.48583984375), (103.94362640380859, 6963.412109375), (105.93511199951172, 42568.59765625), (106.9796142578125, 5359.11669921875), (106.99284362792969, 71637.40625), (107.95118713378906, 89474.9609375), (108.95900726318359, 9667.603515625), (111.05603790283203, 4740.623046875), (111.09242248535156, 6976.4052734375), (111.96916961669922, 43051.625), (112.06922912597656, 6119.75048828125), (112.07646179199219, 148684.9375), (112.96772766113281, 36948.15625), (113.10789489746094, 33505.8125), (113.96417236328125, 7518.38720703125), (116.06330108642578, 8563.21875), (116.07136535644531, 194195.296875), (117.07467651367188, 19522.857421875), (117.32579803466797, 4287.8125), (117.94649505615234, 19966.822265625), (123.94596862792969, 21055.0), (125.00318908691406, 116670.4140625), (125.96147918701172, 87349.3828125), (128.95137023925781, 401918.5625), (129.97958374023438, 19275.748046875), (132.20968627929688, 4270.32421875), (134.04742431640625, 4764.49169921875), (135.94589233398438, 239198.21875), (139.96290588378906, 5611.6005859375), (140.07096862792969, 7689.5419921875), (140.9617919921875, 4795.14013671875), (146.96189880371094, 230648.453125), (153.95648193359375, 155742.75), (154.83889770507812, 4302.11083984375), (157.09776306152344, 361600.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.68472425628e-05,"d":"1.68E-05"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,179541,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.5473046,7347156,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.919097900390625, 3696.695556640625), (54.947845458984375, 6131.951171875), (55.935497283935547, 454399.8125), (55.946254730224609, 4397.16650390625), (56.050449371337891, 7766.29931640625), (59.061473846435547, 7649.61181640625), (62.580493927001953, 3918.001220703125), (68.050186157226562, 4804.2763671875), (70.066139221191406, 468087.21875), (70.942848205566406, 32080.03125), (70.958877563476562, 48747.47265625), (71.069236755371094, 28918.0234375), (71.930267333984375, 10536.541015625), (72.081764221191406, 82467.1015625), (72.934288024902344, 5175.9873046875), (72.938133239746094, 112232.71875), (73.94580078125, 7817.7158203125), (78.997810363769531, 10336.9462890625), (87.055953979492188, 4119.07177734375), (88.040168762207031, 23297.4296875), (88.953147888183594, 18140.0859375), (88.969223022460938, 77854.2109375), (89.940742492675781, 38009.8125), (90.948616027832031, 104551.4296875), (93.679176330566406, 4287.92431640625), (94.439727783203125, 3847.43017578125), (96.972328186035156, 24015.689453125), (97.008544921875, 55617.55859375), (98.060813903808594, 75306.671875), (98.297248840332031, 4137.734375), (100.07621002197266, 7664.44140625), (101.06045532226562, 7980.48583984375), (103.94362640380859, 6963.412109375), (105.93511199951172, 42568.59765625), (106.9796142578125, 5359.11669921875), (106.99284362792969, 71637.40625), (107.95118713378906, 89474.9609375), (108.95900726318359, 9667.603515625), (111.05603790283203, 4740.623046875), (111.09242248535156, 6976.4052734375), (111.96916961669922, 43051.625), (112.06922912597656, 6119.75048828125), (112.07646179199219, 148684.9375), (112.96772766113281, 36948.15625), (113.10789489746094, 33505.8125), (113.96417236328125, 7518.38720703125), (116.06330108642578, 8563.21875), (116.07136535644531, 194195.296875), (117.07467651367188, 19522.857421875), (117.32579803466797, 4287.8125), (117.94649505615234, 19966.822265625), (123.94596862792969, 21055.0), (125.00318908691406, 116670.4140625), (125.96147918701172, 87349.3828125), (128.95137023925781, 401918.5625), (129.97958374023438, 19275.748046875), (132.20968627929688, 4270.32421875), (134.04742431640625, 4764.49169921875), (135.94589233398438, 239198.21875), (139.96290588378906, 5611.6005859375), (140.07096862792969, 7689.5419921875), (140.9617919921875, 4795.14013671875), (146.96189880371094, 230648.453125), (153.95648193359375, 155742.75), (154.83889770507812, 4302.11083984375), (157.09776306152344, 361600.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.68472425628e-05,"d":"1.68E-05"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,179541,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00135589103131,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00135589103131,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), 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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00135589103131,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,190018,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00135589103131,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,190018,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No 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acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560",null,"C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic 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conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic 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group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000480159592078,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000480159592078,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000480159592078,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,null,null,"No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,184607,null,null,"No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000480159592078,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIGSNYAYBSJATD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000481201210765,"SIGSNYAYBSJATD-UHFFFAOYSA-N",113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIGSNYAYBSJATD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000481201210765,"SIGSNYAYBSJATD-UHFFFAOYSA-N",113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIGSNYAYBSJATD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000481201210765,"d":"4.81E-04"},"SIGSNYAYBSJATD-UHFFFAOYSA-N",113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIGSNYAYBSJATD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000481201210765,"d":"4.81E-04"},"SIGSNYAYBSJATD-UHFFFAOYSA-N",113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",{"$nulls":3},157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",{"$nulls":3},157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), 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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00473997354171,"d":"4.74E-03"},"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00473997354171,"d":"4.74E-03"},"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00473997354171,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00473997354171,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.59102612034E-4,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.59102612034E-4,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.59102612034E-4,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.59102612034E-4,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, 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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 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nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UEGDICIJUUEIOL-FSPLSTOPSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.00304445818E-3,"UEGDICIJUUEIOL-FSPLSTOPSA-N",120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00470767880987,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00470767880987,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), 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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00470767880987,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00470767880987,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.46604234141E-3,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.46604234141E-3,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.46604234141E-3,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD0-2489",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.46604234141E-3,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.34497903043e-06,"d":"9.34E-06"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.34497903043e-06,"d":"9.34E-06"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-MRVPVSSYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.34497903043e-06,"d":"9.34E-06"},"DYAHQFWOVKZOOW-MRVPVSSYSA-N",26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.1022427733e-05,"d":"2.10E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.1022427733e-05,"d":"2.10E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 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4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.1022427733e-05,"d":"2.10E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,null,null,"No description","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,null,null,"No description","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), 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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.1022427733e-05,"d":"2.10E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNBQBSWEJGAAIY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.50137719503E-5,"d":"1.50E-05"},"DNBQBSWEJGAAIY-UHFFFAOYSA-N",23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNBQBSWEJGAAIY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.50137719503E-5,"d":"1.50E-05"},"DNBQBSWEJGAAIY-UHFFFAOYSA-N",23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNBQBSWEJGAAIY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.50137719503E-5,"d":"1.50E-05"},"DNBQBSWEJGAAIY-UHFFFAOYSA-N",23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-3721",140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component 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2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C6H8N2S","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,3917,"CHEBI:37828","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37828","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,124963,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,124963,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,124963,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 6-(methylthio)-///AJ-82619///AK113459///HE030840///KB-231617///UNII-OTV9F5B18P component UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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nitrogen.","C6H8N2S","HMDB40061","http://www.hmdb.ca/metabolites/HMDB40061",null,"InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"2-Methyl-6-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3","UWZQTYQYHJLIRS-UHFFFAOYSA-N",0,1,0,520398,"http://pubchem.ncbi.nlm.nih.gov/compound/520398","hmdb","2-Methyl-6-(methylthio)pyrazine///2-Methylthio-6-methylpyrazine///2884-13-1///Pyrazine, 2-methyl-6-(methylthio)-///UNII-9821YQG3NE///2-Methyl-6-(methylsulfanyl)pyrazine///AC1LAU82///9821YQG3NE///CHEMBL327251///Jsp005504///CTK4G2255///2-methyl-6-methylsulfanylpyrazine///UWZQTYQYHJLIRS-UHFFFAOYSA-N///2-Methyl-6-methylsulfanyl-pyrazine///Pyrazine,2-methyl-6-(methylthio)-///ZINC26672172///AKOS006271813///2-Methyl-6-(methylsulfanyl)pyrazine #///FEMA no. 3208, 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nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl 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nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl 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nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKVWBAMZPUHCMO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.35155454999E-5,"d":"1.35E-05"},"QKVWBAMZPUHCMO-UHFFFAOYSA-N",100896,null,null,"No description","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,null,null,"No description","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LBUNNMJLXWQQBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72515840508e-05,"d":"4.73E-05"},"LBUNNMJLXWQQBY-UHFFFAOYSA-N",66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LBUNNMJLXWQQBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72515840508e-05,"d":"4.73E-05"},"LBUNNMJLXWQQBY-UHFFFAOYSA-N",66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LBUNNMJLXWQQBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72515840508e-05,"d":"4.73E-05"},"LBUNNMJLXWQQBY-UHFFFAOYSA-N",66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","No description","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LBUNNMJLXWQQBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72515840508e-05,"d":"4.73E-05"},"LBUNNMJLXWQQBY-UHFFFAOYSA-N",66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component 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chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 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201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,165674,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-QXRNQMCJSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-08,"d":"8.74E-08"},"WCZPXJJNPSYRIV-QXRNQMCJSA-N",165674,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,165674,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,80849,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,80849,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,80849,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,80849,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3","HMDB59862","http://www.hmdb.ca/metabolites/HMDB59862",null,"InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"ETHYL 2-FUROATE","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3","NHXSTXWKZVAVOQ-UHFFFAOYSA-N",0,1,0,11980,"http://pubchem.ncbi.nlm.nih.gov/compound/11980","hmdb","ETHYL 2-FUROATE///Ethyl furan-2-carboxylate///614-99-3///Ethyl 2-furancarboxylate///Ethyl furoate///Ethyl pyromucate///2-Carboethoxyfuran///2-Furoic acid, ethyl ester///2-Furancarboxylic acid, ethyl ester///Furan-2-carboxylic acid ethyl ester///2-(Ethoxycarbonyl)furan///Ethyl 2-furylcarboxylate///NSC 2304///Ethyl 2-furan carboxylate///1335-40-6///Furancarboxylic acid, ethyl ester///NHXSTXWKZVAVOQ-UHFFFAOYSA-N///2-Furancarboxylic Acid Ethyl Ester///EINECS 210-404-0///BRN 0002653///AI3-23056///Furoic acid, ethyl ester///Ethyl2-furoate///PubChem7087///AC1L1YKO///ACMC-1BO7Y///WLN: T5OJ BVO2///2-Furoic Acid Ethyl Ester///2-Furancarboxylic acid ethyl///E28501_ALDRICH///KSC492O4H///SCHEMBL859237///UNII-S1H449R92T///W501301_ALDRICH///Furancarboxylic acid,ethyl ester///48010_FLUKA///CTK3J2743///NSC2304///S1H449R92T///ZINC164474///NSC-2304///EINECS 215-631-9///ANW-33837///BBL001830///SBB067087///STK037149///ZINC00164474///AKOS000119259///CM10969///MCULE-5049309997",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,147591,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,147591,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,147591,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CWXWDRXNERDGHE-HWKANZROSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.14654277125e-06,"d":"3.15E-06"},"CWXWDRXNERDGHE-HWKANZROSA-N",19173,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+","CWXWDRXNERDGHE-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-10206",140.047344116,"(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone","InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3","CWXWDRXNERDGHE-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+","CWXWDRXNERDGHE-HWKANZROSA-N",0,1,0,25243894,"http://pubchem.ncbi.nlm.nih.gov/compound/25243894","metacyc","(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone///EDHMF",null,19173,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+","CWXWDRXNERDGHE-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-10206",140.047344116,"(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone","InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3","CWXWDRXNERDGHE-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+","CWXWDRXNERDGHE-HWKANZROSA-N",0,1,0,25243894,"http://pubchem.ncbi.nlm.nih.gov/compound/25243894","metacyc","(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone///EDHMF",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHVULSQMDWKFO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-07,"d":"8.74E-07"},"ASHVULSQMDWKFO-UHFFFAOYSA-N",195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHVULSQMDWKFO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-07,"d":"8.74E-07"},"ASHVULSQMDWKFO-UHFFFAOYSA-N",195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHVULSQMDWKFO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-07,"d":"8.74E-07"},"ASHVULSQMDWKFO-UHFFFAOYSA-N",195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195640,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHVULSQMDWKFO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-07,"d":"8.74E-07"},"ASHVULSQMDWKFO-UHFFFAOYSA-N",195640,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,195640,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.70952233857e-06,"d":"2.71E-06"},"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,175636,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,175636,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VVBIGJOVPZMWGU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.01029123443e-06,"d":"2.01E-06"},"VVBIGJOVPZMWGU-UHFFFAOYSA-N",175636,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,175636,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VVBIGJOVPZMWGU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.01029123443e-06,"d":"2.01E-06"},"VVBIGJOVPZMWGU-UHFFFAOYSA-N",175636,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,175636,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.7224214,8385231.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93548583984375, 433790.21875), (55.946254730224609, 7247.166015625), (59.061214447021484, 7099.28125), (68.050514221191406, 5742.51416015625), (68.997962951660156, 3879.687255859375), (70.066139221191406, 402772.5), (70.942832946777344, 36045.765625), (70.958892822265625, 38812.734375), (71.069206237792969, 28802.15625), (71.072792053222656, 4626.6806640625), (71.93011474609375, 8992.2919921875), (72.081756591796875, 77862.0859375), (72.938064575195312, 86250.7578125), (73.945701599121094, 6853.541015625), (78.997871398925781, 7460.4306640625), (80.405464172363281, 3891.550537109375), (88.039909362792969, 9322.9609375), (88.953018188476562, 10252.6181640625), (88.969268798828125, 90428.53125), (89.940559387207031, 27734.650390625), (90.948509216308594, 89128.5), (96.972465515136719, 18814.9140625), (97.008445739746094, 56447.46875), (98.060806274414062, 58789.37109375), (98.410469055175781, 4454.4619140625), (99.935516357421875, 4609.98193359375), (100.07638549804688, 8503.716796875), (103.94355010986328, 6472.37939453125), (105.93565368652344, 34866.7109375), (106.97991943359375, 4183.9404296875), (106.99272918701172, 59312.4921875), (107.95111846923828, 82885.4453125), (108.95892333984375, 16983.24609375), (111.05558013916016, 5890.86279296875), (111.09212493896484, 6571.4365234375), (111.96917724609375, 51174.27734375), (112.07638549804688, 132244.015625), (112.96742248535156, 49932.78515625), (113.10789489746094, 37806.4140625), (113.96433258056641, 18831.33984375), (116.06330871582031, 6908.74267578125), (116.07128143310547, 157615.046875), (117.07483673095703, 9143.1337890625), (117.94638061523438, 22488.779296875), (123.94586944580078, 19801.71875), (125.0030517578125, 124217.640625), (125.96151733398438, 99310.109375), (128.95133972167969, 404371.28125), (129.97956848144531, 9115.3388671875), (130.08680725097656, 6276.84716796875), (130.96597290039062, 4969.2333984375), (130.97819519042969, 9710.8828125), (131.97512817382812, 5500.16796875), (134.57048034667969, 3996.107666015625), (135.94590759277344, 224993.40625), (136.51303100585938, 4687.24267578125), (140.02613830566406, 4679.56494140625), (140.96255493164062, 6699.6220703125), (146.96176147460938, 203125.640625), (153.95639038085938, 142720.203125), (157.09767150878906, 318437.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.74039464055e-08,"d":"8.74E-08"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,167350,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,170725,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,170725,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","No description","C6H11N3S",{"$nulls":3},"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","No description","C6H11N3S",{"$nulls":3},"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,190018,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No 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(Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,190018,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,190018,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560",null,"C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD-5401///CPD0-1309",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 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deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.28903960834E-3,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.28903960834E-3,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.28903960834E-3,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.28903960834E-3,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,184607,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",{"$nulls":5},"CPD-3721",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIGSNYAYBSJATD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.70890057086E-4,"SIGSNYAYBSJATD-UHFFFAOYSA-N",113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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protonation of the amino group.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",null,null,"CPD-3721",157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino 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27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",{"$nulls":3},157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,113454,"CHEBI:81296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81296","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",null,"C17724","http://www.genome.jp/dbget-bin/www_bget?C17724",{"$nulls":3},157.073893212,"ETHADIONE","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3","SIGSNYAYBSJATD-UHFFFAOYSA-N",0,1,0,10630,"http://pubchem.ncbi.nlm.nih.gov/compound/10630","chebi///wikidata","ETHADIONE///Ethadionum///Epinyl///Aethadion///Didione///Dimedion///Dimedione///Petidiol///Petisan///520-77-4///UNII-I0F8O700BB///3-Ethyl-5,5-dimethyloxazolidine-2,4-dione///CHEBI:81296///Ethylmethyloxyzolidin-dion///AC1L1VM4///AC1Q6FF7///SCHEMBL35279///CHEMBL93047///2, 3-ethyl-5,5-dimethyl-///I0F8O700BB///CTK4J5369///NSC27168///ZINC1634341///EINECS 208-297-0///NSC 27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00468788954823,"d":"4.69E-03"},"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00468788954823,"d":"4.69E-03"},"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00468788954823,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",{"$nulls":6},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00041795554923,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00041795554923,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00041795554923,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00041795554923,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","No description","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",{"$nulls":3},157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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3-(2-hydroxyethyl)-, (3S-cis)-",null,120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030",null,"C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",{"$nulls":3},157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, 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glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl 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N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00466136086293,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00466136086293,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00348342609859,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00348342609859,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00348342609859,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00348342609859,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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.alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C8H9Cl",{"$nulls":3},"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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.alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C8H9Cl",{"$nulls":3},"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, 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209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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group.","C8H9Cl",{"$nulls":3},"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.57256161937e-05,"d":"3.57E-05"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":5},"CPD-3721",140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":6},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":6},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":6},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",{"$nulls":6},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",{"$nulls":6},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.56968351254e-05,"d":"3.57E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.56968351254e-05,"d":"3.57E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPPFFGVGWFKTHX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.56968351254e-05,"d":"3.57E-05"},"PPPFFGVGWFKTHX-UHFFFAOYSA-N",95504,null,null,"No description","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,95504,null,null,"No description","C6H8N2S","HMDB32384","http://www.hmdb.ca/metabolites/HMDB32384",null,"InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-3-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","PPPFFGVGWFKTHX-UHFFFAOYSA-N",0,1,0,76152,"http://pubchem.ncbi.nlm.nih.gov/compound/76152","hmdb","2-Methyl-3-(methylthio)pyrazine///2882-20-4///2-Methylthio-3-methylpyrazine///2-Methyl-3-methylsulfanyl-pyrazine///Pyrazine, 2-methyl-3-(methylthio)-///(Methylthio)(methyl)pyrazine///2-Methylmercapto-3-methylpyrazine///3-Methyl-2-methylthiopyrazine///FEMA 3208///2-Methyl-3-methylmercaptopyrazine///Pyrazine, 2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNBQBSWEJGAAIY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.95991898246e-05,"d":"1.96E-05"},"DNBQBSWEJGAAIY-UHFFFAOYSA-N",23524,null,null,"No description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,null,null,"No description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,null,null,"No description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",{"$nulls":6},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,23524,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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0.00054857990946]",{"v":1.95991898246e-05,"d":"1.96E-05"},"DNBQBSWEJGAAIY-UHFFFAOYSA-N",23524,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270",null,"C6H8N2S","HMDB40060","http://www.hmdb.ca/metabolites/HMDB40060",null,"InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.040819256,"2-Methyl-5-(methylthio)pyrazine","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3","DNBQBSWEJGAAIY-UHFFFAOYSA-N",0,1,0,528143,"http://pubchem.ncbi.nlm.nih.gov/compound/528143","hmdb","2-Methyl-5-(methylthio)pyrazine///2-Methylthio-5-methylpyrazine///2884-14-2///UNII-SAY592831S///Pyrazine, 2-methyl-5-methylthio///Pyrazine, 2-methyl-5-(methylthio)-///2-METHYL-5-(METHYLSULFANYL)PYRAZINE///5-Methyl-2-(methylthio)pyrazine///AC1LB2NB///DSSTox_CID_27705///DSSTox_RID_82513///DSSTox_GSID_47707///SCHEMBL891368///AC1Q7E28///Jsp005505///CHEMBL3188120///CTK4G2256///2-methyl-5-methylsulfanylpyrazine///DNBQBSWEJGAAIY-UHFFFAOYSA-N///KST-1A7512///SAY592831S///2-Methyl-5-methylsulfanyl-pyrazine///ZINC2510287///Pyrazine,2-methyl-5-(methylthio)-///Tox21_302591///ANW-70823///AR-1A7733///AKOS006271812///FEMA no. 3208, 5-(methylthio)-///NCGC00256898-01///AJ-36428///AK104965///HE030839///CAS-67952-65-2///KB-231538///TC-159568///UNII-OTV9F5B18P component 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acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LBUNNMJLXWQQBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.41516321809e-05,"d":"3.42E-05"},"LBUNNMJLXWQQBY-UHFFFAOYSA-N",66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H6BFO2",{"$nulls":3},"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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0.00054857990946]",1.68559878711E-4,"NLCCAFQWEKMQLM-UHFFFAOYSA-N",81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832",null,"C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":6},140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832",null,"C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":6},140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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2-methylene-a-oxo-",null,48953,{"$nulls":3},"C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component 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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,166160,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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thiophosohate OH groups and protonation of the amino group.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",null,"C18317","http://www.genome.jp/dbget-bin/www_bget?C18317",null,null,"CPD-9136",140.047344116,"2,4,5-Trihydroxytoluene","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",0,1,0,70758,"http://pubchem.ncbi.nlm.nih.gov/compound/70758","chebi///metacyc","2,4,5-Trihydroxytoluene///Toluene-2,4,5-triol///5-methylbenzene-1,2,4-triol///1124-09-0///EINECS 214-390-7///AC1L2ESJ///AC1Q79V1///SCHEMBL1259029///1,2,4-Benzenetriol,5-methyl-///CHEBI:81668///CTK4A7818///ZINC2004396///2,4,5-THT///AR-1D2962///AKOS022633863///OR038700///OR202851///C18317",null,100794,"CHEBI:81668","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81668","An organic thiophosphate that is the S-phospho derivative of 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thiophosohate OH groups and protonation of the amino group.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",null,"C18317","http://www.genome.jp/dbget-bin/www_bget?C18317",null,null,"CPD-9136",140.047344116,"2,4,5-Trihydroxytoluene","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",0,1,0,70758,"http://pubchem.ncbi.nlm.nih.gov/compound/70758","chebi///metacyc","2,4,5-Trihydroxytoluene///Toluene-2,4,5-triol///5-methylbenzene-1,2,4-triol///1124-09-0///EINECS 214-390-7///AC1L2ESJ///AC1Q79V1///SCHEMBL1259029///1,2,4-Benzenetriol,5-methyl-///CHEBI:81668///CTK4A7818///ZINC2004396///2,4,5-THT///AR-1D2962///AKOS022633863///OR038700///OR202851///C18317",null,100794,"CHEBI:81668","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81668","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",null,"C18317","http://www.genome.jp/dbget-bin/www_bget?C18317",null,null,"CPD-9136",140.047344116,"2,4,5-Trihydroxytoluene","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",0,1,0,70758,"http://pubchem.ncbi.nlm.nih.gov/compound/70758","chebi///metacyc","2,4,5-Trihydroxytoluene///Toluene-2,4,5-triol///5-methylbenzene-1,2,4-triol///1124-09-0///EINECS 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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,173035,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,173035,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPFZLGOGWVNEID-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.81583505661E-5,"d":"7.82E-05"},"WPFZLGOGWVNEID-UHFFFAOYSA-N",173035,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,173035,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,173035,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,8-10H,1H3","WPFZLGOGWVNEID-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASHVULSQMDWKFO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.75846065242E-5,"d":"2.76E-05"},"ASHVULSQMDWKFO-UHFFFAOYSA-N",195640,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,195640,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,195640,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,195640,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,195640,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3","ASHVULSQMDWKFO-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 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(Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,97009,"CHEBI:5325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5325","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,97009,"CHEBI:5325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5325","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,97009,"CHEBI:5325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5325","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PUZSUVGRVHEUQO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.14970536252e-05,"d":"8.15E-05"},"PUZSUVGRVHEUQO-UHFFFAOYSA-N",97009,"CHEBI:5325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5325","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,97009,"CHEBI:5325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5325","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",null,"C10792","http://www.genome.jp/dbget-bin/www_bget?C10792",null,null,"CPD-16721",140.047344116,"Gentisyl alcohol","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2","PUZSUVGRVHEUQO-UHFFFAOYSA-N",0,1,0,188287,"http://pubchem.ncbi.nlm.nih.gov/compound/188287","chebi///metacyc","Gentisyl alcohol///2,5-Dihydroxybenzyl alcohol///2-(hydroxymethyl)benzene-1,4-diol///495-08-9///2-(hydroxymethyl)-1,4-benzenediol///3,6-Dihydroxybenzyl alcohol///CHEBI:5325///1,4-Benzenediol, 2-(hydroxymethyl)-///2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE///Salirepol///AmbotzLS-1204///AC1L4MII///2,5-dihydroxybenzylalcohol///UNII-T8T2WY38GH///T8T2WY38GH///SCHEMBL829492///AC1Q7C76///CHEMBL448800///CTK4J1344///PUZSUVGRVHEUQO-UHFFFAOYSA-///ZINC900388///AR-1C9346///1,4-Benzenediol,2-(hydroxymethyl)-///2-(hydroxymethyl)-benzene-1,4-diol///AKOS006293496///AK316793///OR189739///OR273534///KB-225932///LS-182258///C10792///A819991///InChI=1/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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acetate","InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N",0,1,0,12170,"http://pubchem.ncbi.nlm.nih.gov/compound/12170","hmdb","Furfuryl acetate///623-17-6///furan-2-ylmethyl acetate///2-Furanmethanol, acetate///Furfuryl alcohol, acetate///2-Acetoxymethylfuran///Acetic acid furfurylester///Acetic acid furfuryl ester///2-Furanmethyl acetate///2-Furylmethyl acetate///2-Furanmethanol acetate///2-Furfuryl acetate///2-Furylcarbinyl acetate///UNII-3CJC9ALG3X///2-Furanmethanol, 2-acetate///FEMA No. 2490///CCRIS 6242///CKOYRRWBOKMNRG-UHFFFAOYSA-N///NSC 5585///EINECS 210-775-9///SBB055767///BRN 0116128///AI3-11016///DSSTox_CID_5346///DSSTox_RID_77759///DSSTox_GSID_25346///CAS-623-17-6///Furfurylacetate///Furfuryl ethanoate///2-Furfuryl-acetate///Acetic acid furfuryl///PubChem9970///2-Furylmethyl acetate #///3CJC9ALG3X///furan-2-ylmethyl ethanoate///KSC354G3H///FURFURYL 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0.00054857990946]",1.11375172125E-4,"CKOYRRWBOKMNRG-UHFFFAOYSA-N",16161,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C7H8O3","HMDB34246","http://www.hmdb.ca/metabolites/HMDB34246",null,"InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Furfuryl acetate","InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N",0,1,0,12170,"http://pubchem.ncbi.nlm.nih.gov/compound/12170","hmdb","Furfuryl acetate///623-17-6///furan-2-ylmethyl acetate///2-Furanmethanol, acetate///Furfuryl alcohol, acetate///2-Acetoxymethylfuran///Acetic acid furfurylester///Acetic acid furfuryl ester///2-Furanmethyl acetate///2-Furylmethyl acetate///2-Furanmethanol acetate///2-Furfuryl acetate///2-Furylcarbinyl acetate///UNII-3CJC9ALG3X///2-Furanmethanol, 2-acetate///FEMA No. 2490///CCRIS 6242///CKOYRRWBOKMNRG-UHFFFAOYSA-N///NSC 5585///EINECS 210-775-9///SBB055767///BRN 0116128///AI3-11016///DSSTox_CID_5346///DSSTox_RID_77759///DSSTox_GSID_25346///CAS-623-17-6///Furfurylacetate///Furfuryl ethanoate///2-Furfuryl-acetate///Acetic acid furfuryl///PubChem9970///2-Furylmethyl acetate #///3CJC9ALG3X///furan-2-ylmethyl ethanoate///KSC354G3H///FURFURYL ACETATE,99%///SCHEMBL190434///W249009_ALDRICH///W249017_ALDRICH///ACMC-209n25///166200_ALDRICH///AC1L1Z03///CHEMBL1522321///CTK2F4333///acetic acid 2-furanylmethyl ester///NSC5585///ZINC388413///NSC-5585///Tox21_201590///Tox21_303142///9377AB///ANW-34155///ZINC00388413///AKOS005206950///LS-1495///MCULE-8997160416///TRA0040359///NCGC00091809-01///NCGC00091809-02///NCGC00257222-01///NCGC00259139-01///AJ-20607///AK-96694///AN-22002///HE009192///HE366571///KB-77477///TS-01820///ZB011496///TL8004107///TR-021421///A0903///ST24030732///ST50823665///5-17-03-00344 (Beilstein Handbook Reference)///A833715///I14-1102///I14-22070///InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H",null,16161,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C7H8O3","HMDB34246","http://www.hmdb.ca/metabolites/HMDB34246",null,"InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3","CKOYRRWBOKMNRG-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Furfuryl 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ACETATE,99%///SCHEMBL190434///W249009_ALDRICH///W249017_ALDRICH///ACMC-209n25///166200_ALDRICH///AC1L1Z03///CHEMBL1522321///CTK2F4333///acetic acid 2-furanylmethyl ester///NSC5585///ZINC388413///NSC-5585///Tox21_201590///Tox21_303142///9377AB///ANW-34155///ZINC00388413///AKOS005206950///LS-1495///MCULE-8997160416///TRA0040359///NCGC00091809-01///NCGC00091809-02///NCGC00257222-01///NCGC00259139-01///AJ-20607///AK-96694///AN-22002///HE009192///HE366571///KB-77477///TS-01820///ZB011496///TL8004107///TR-021421///A0903///ST24030732///ST50823665///5-17-03-00344 (Beilstein Handbook Reference)///A833715///I14-1102///I14-22070///InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro 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anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 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benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro 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anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.46636070934e-05,"d":"4.47E-05"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro 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anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.46636070934e-05,"d":"4.47E-05"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,166298,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000646582118077,"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000646582118077,"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,{"$nulls":3},"C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000646582118077,"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOFDXZJSDVCYAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000646582118077,"LOFDXZJSDVCYAS-UHFFFAOYSA-N",69351,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,69351,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H8O3","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Ethyl 3-furoate","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3","LOFDXZJSDVCYAS-UHFFFAOYSA-N",0,1,0,69201,"http://pubchem.ncbi.nlm.nih.gov/compound/69201","hmdb","Ethyl 3-furoate///ethyl furan-3-carboxylate///614-98-2///Ethyl 3-Furancarboxylate///LOFDXZJSDVCYAS-UHFFFAOYSA-N///3-Furancarboxylic Acid Ethyl Ester///3-Furancarboxylic acid, ethyl ester///ST50307329///ethyl 3furoate///ETHYL3-FUROATE///PubChem19999///ACMC-1BCZK///AC1L2BCD///3-Furoic Acid Ethyl Ester///UNII-I8Q0YN919K///SCHEMBL624090///164542_ALDRICH///AC1Q64L2///I8Q0YN919K///CTK8B2023///ZINC164621///EINECS 210-403-5///Furan-3-carboxylic acid ethyl ester///ANW-33836///AR-1I8838///GEO-03433///NSC349939///ZINC00164621///AKOS009165562///MCULE-6706151358///NSC-349939///VZ32107///AJ-16242///AK110895///CJ-02190///HE030744///KB-51122///SC-98050///TS-01823///AB0030958///AB1008003///DB-004230///TC-122581///F0463///FT-0626029///ST24030682///X3249///A-3103///I14-8451///UNII-31OM7UT24E component LOFDXZJSDVCYAS-UHFFFAOYSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 5483.43310546875), (58.975410461425781, 3662.57568359375), (59.06134033203125, 5792.85888671875), (68.997840881347656, 7721.0576171875), (69.034149169921875, 4454.02734375), (70.06610107421875, 395715.84375), (70.942848205566406, 37772.1953125), (70.9588623046875, 40238.6015625), (71.069320678710938, 10857.8134765625), (71.308990478515625, 3757.036376953125), (71.9300537109375, 22571.91015625), (72.081680297851562, 71275.3203125), (72.934326171875, 5775.20849609375), (72.938087463378906, 123385.7890625), (73.9456787109375, 21055.310546875), (78.997718811035156, 7902.568359375), (85.028602600097656, 4050.33642578125), (86.782279968261719, 4128.61376953125), (88.039947509765625, 28835.234375), (88.952850341796875, 15866.4951171875), (88.969161987304688, 109412.171875), (89.940643310546875, 47294.12890625), (90.948570251464844, 113419.0), (96.97259521484375, 24372.5546875), (97.008354187011719, 66925.2109375), (98.061004638671875, 57794.1328125), (99.936279296875, 5723.38818359375), (100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NGYYFWGABVVEPL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.51608223075e-05,"d":"8.52E-05"},"NGYYFWGABVVEPL-UHFFFAOYSA-N",195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NGYYFWGABVVEPL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.51608223075e-05,"d":"8.52E-05"},"NGYYFWGABVVEPL-UHFFFAOYSA-N",195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.9003825,8818270,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.947845458984375, 3871.19482421875), (55.935455322265625, 547438.0625), (55.946075439453125, 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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NGYYFWGABVVEPL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.51608223075e-05,"d":"8.52E-05"},"NGYYFWGABVVEPL-UHFFFAOYSA-N",195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,195579,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,195579,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2","NGYYFWGABVVEPL-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,175636,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,175636,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3","VVBIGJOVPZMWGU-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.84301868201e-05,"d":"2.84E-05"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.84301868201e-05,"d":"2.84E-05"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,167350,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,167350,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3","GIGNQZIJYUEWTI-UHFFFAOYSA-N",null,"C03338","http://www.genome.jp/dbget-bin/www_bget?C03338",null,null,"CPD-616",140.047344116,"2,3,5-TRIHYDROXYTOLUENE","InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3","GIGNQZIJYUEWTI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3","GIGNQZIJYUEWTI-UHFFFAOYSA-N",0,1,0,13026,"http://pubchem.ncbi.nlm.nih.gov/compound/13026","chebi///metacyc","2,3,5-TRIHYDROXYTOLUENE///6-methylbenzene-1,2,4-triol///6-Methyl-1,2,4-benzenetriol///767-81-7///AC1L20VH///AC1Q2J7X///SCHEMBL67576///1,2,4-Benzenetriol,6-methyl-///CHEBI:17185///CTK5E3422///1,2,4-Benzenetriol, 6-methyl-///AKOS025312126///OR123002///C03338",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component 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BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component 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BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,192364,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,192364,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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0.00054857990946]",{"v":7.16099551742E-5,"d":"7.16E-05"},"PCYGLFXKCBFGPC-UHFFFAOYSA-N",92348,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420",null,"C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"3,4-Dihydroxybenzyl alcohol","InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N",0,1,0,100733,"http://pubchem.ncbi.nlm.nih.gov/compound/100733","wikidata","3,4-Dihydroxybenzyl alcohol///3897-89-0///4-(hydroxymethyl)benzene-1,2-diol///4-Hydroxymethylcatechol///PubChem3025///3,4-Dihydroxybenzylalcohol///1,2-Benzenediol,4-(hydroxymethyl)-///1, 4-(hydroxymethyl)-///4-Hydroxymethylpyrocatechol///ACMC-209j2v///AC1L2PD6///alpha,3,4-Trihydroxytoluene///SCHEMBL68232///3, 4-dihydroxybenzyl alcohol///CHEMBL440107///CTK4I0776///4-Hydroxymethyl-benzene-1,2-diol///ZINC1582891///5062AB///ANW-28997///NSC355645///SBB064668///ZINC01582891///AKOS000248906///1,2-Benzenediol, 4-(hydroxymethyl)-///AG-F-37614///NSC-355645///VZ25558///AJ-27487///AK116046///CJ-25164///OR000885///OR189734///OR265940///DB-049357///KB-179135///TX-011849///D2620///FT-0635052///C14110///A824358///I01-5407",null,92348,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420",null,"C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"3,4-Dihydroxybenzyl alcohol","InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N","InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2","PCYGLFXKCBFGPC-UHFFFAOYSA-N",0,1,0,100733,"http://pubchem.ncbi.nlm.nih.gov/compound/100733","wikidata","3,4-Dihydroxybenzyl alcohol///3897-89-0///4-(hydroxymethyl)benzene-1,2-diol///4-Hydroxymethylcatechol///PubChem3025///3,4-Dihydroxybenzylalcohol///1,2-Benzenediol,4-(hydroxymethyl)-///1, 4-(hydroxymethyl)-///4-Hydroxymethylpyrocatechol///ACMC-209j2v///AC1L2PD6///alpha,3,4-Trihydroxytoluene///SCHEMBL68232///3, 4-dihydroxybenzyl alcohol///CHEMBL440107///CTK4I0776///4-Hydroxymethyl-benzene-1,2-diol///ZINC1582891///5062AB///ANW-28997///NSC355645///SBB064668///ZINC01582891///AKOS000248906///1,2-Benzenediol, 4-(hydroxymethyl)-///AG-F-37614///NSC-355645///VZ25558///AJ-27487///AK116046///CJ-25164///OR000885///OR189734///OR265940///DB-049357///KB-179135///TX-011849///D2620///FT-0635052///C14110///A824358///I01-5407",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,179541,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.14773181728e-05,"d":"4.15E-05"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.91662635044e-05,"d":"1.92E-05"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.91662635044e-05,"d":"1.92E-05"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.91662635044e-05,"d":"1.92E-05"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,170725,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(100.07643890380859, 10027.6513671875), (103.94339752197266, 5040.19189453125), (105.93544006347656, 50916.9609375), (106.97954559326172, 8373.19140625), (106.99262237548828, 68896.0546875), (107.95108795166016, 100788.921875), (108.95876312255859, 19123.7109375), (111.00816345214844, 21524.283203125), (111.76004791259766, 4333.9541015625), (111.96905517578125, 56464.24609375), (112.01124572753906, 6840.1123046875), (112.07631683349609, 143737.296875), (112.96724700927734, 54864.046875), (113.08014678955078, 5790.87548828125), (113.10758209228516, 30977.423828125), (113.9642333984375, 20080.2578125), (116.07115936279297, 168137.625), (117.07431030273438, 8399.693359375), (117.93539428710938, 9073.1884765625), (117.94602966308594, 16543.931640625), (118.08643341064453, 4624.724609375), (123.94569396972656, 17668.62890625), (125.00298309326172, 124645.1015625), (125.96152496337891, 98676.8125), (128.95127868652344, 497291.625), (129.97933959960938, 16484.861328125), (130.96595764160156, 4238.3193359375), (130.97799682617188, 6198.73583984375), (135.94584655761719, 292401.8125), (139.00271606445312, 16190.1923828125), (140.07144165039062, 7049.2861328125), (140.96244812011719, 6712.041015625), (146.94993591308594, 8916.8505859375), (146.96180725097656, 249258.328125), (148.97770690917969, 4688.55615234375), (153.95634460449219, 138513.796875), (157.09762573242188, 266397.15625), (158.06053161621094, 4871.38232421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.91662635044e-05,"d":"1.92E-05"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,170725,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC 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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHVRFUVVRXGZPV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.4923938957E-4,"LHVRFUVVRXGZPV-UHFFFAOYSA-N",67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H11N3S",{"$nulls":3},"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H11N3S",{"$nulls":3},"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LHVRFUVVRXGZPV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.4923938957E-4,"LHVRFUVVRXGZPV-UHFFFAOYSA-N",67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H11N3S","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,67655,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H11N3S","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",157.067368352,"Amthamine","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N","InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)","LHVRFUVVRXGZPV-UHFFFAOYSA-N",0,1,0,126688,"http://pubchem.ncbi.nlm.nih.gov/compound/126688","chebi///wikidata","Amthamine///142437-67-0///5-(2-aminoethyl)-4-methyl-1,3-thiazol-2-amine///Tocris-0668///2-Amino-5-(2-aminoethyl)-4-methylthiazole///AC1L2QR3///SCHEMBL400272///CHEMBL293762///GTPL4025///ZINC5099///BDBM22881///CTK8E9579///AKOS006271424///RL01758///NCGC00024719-01///NCGC00024719-02///5-Thiazoleethanamine, 2-amino-4-methyl-///HE005561///HE310704///KB-47389///FT-0694778///2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE///L000107///BRD-K39670393-303-01-3",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD-3721",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0114963137331,"GNMSLDIYJOSUSW-ZCFIWIBFSA-N",36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00152049307458,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,190018,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00152049307458,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,190018,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,190018,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7673,"http://pubchem.ncbi.nlm.nih.gov/compound/7673","chebi///wikidata","PHENYL ISOTHIOCYANATE///Isothiocyanatobenzene///103-72-0///Phenylisothiocyanate///Thiocarbanil///Phenyl mustard oil///PITC///Benzene, isothiocyanato-///Isothiocyanic acid phenyl ester///Phenylsenfoel///Benzene-1-isothiocyanate///Phenyl thioisocyanate///Isothiocyanato-benzene///Isothiocyanic acid, phenyl ester///USAF M-4///Fenylisothiokyanat///CHEBI:85103///Phenylsenfoel [German]///NSC 5583///Fenylisothiokyanat [Czech]///Phenyl isothiocyanate solution///CCRIS 3144///QKFJKGMPGYROCL-UHFFFAOYSA-N///EINECS 203-138-1///BRN 0471392///AI3-09310///phenyl-isothiocyanate///phenyl isothio-cyanate///benzene, isothiocyanato///1-Isothiocyanatobenzene///Benzene,isothiocyanato-///EDMAN'S REAGENT///PubChem18702///ACMC-20ajx2///WLN: SCNR///AC1L1PAO///AC1Q7EXX///AC1Q7EXY///DSSTox_CID_1129///DSSTox_RID_75960///UNII-0D58F84LSU///DSSTox_GSID_21129///SCHEMBL20984///KSC492K1J///P1034_SIGMA///P7587_SIGMA///0D58F84LSU///139742_ALDRICH///317861_ALDRICH///CHEMBL309036",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VBBWEKADEDMWDH-UPHRSURJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00152049307458,"VBBWEKADEDMWDH-UPHRSURJSA-N",190018,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,190018,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",{"$nulls":6},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-LURJTMIESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0114963137331,"GNMSLDIYJOSUSW-LURJTMIESA-N",36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":6},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":6},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":6},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":6},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline 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acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":6},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",{"$nulls":5},"CPD0-2489",157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic 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16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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27168///NSC-27168///AKOS006271880///MCULE-3210717509///HE033772///3-Ethyl-5,5-dimethyl-2,4-oxazolinedione///3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine///2,4-Oxazolidinedione,3-ethyl-5,5-dimethyl-///C17724///118321-EP2275420A1///118321-EP2280008A2///118321-EP2298764A1///118321-EP2298765A1///3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione///2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl- (8CI)(9CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507302304631,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507302304631,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507302304631,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507302304631,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000379734922618,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921",null,"C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-9154",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook 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[DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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[INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook 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[DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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[INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921",null,"C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-9154",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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[INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook 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[DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,120268,"CHEBI:81030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81030",null,"C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",null,"C17361","http://www.genome.jp/dbget-bin/www_bget?C17361",null,null,"CPD-5401///CPD0-1309",157.073893212,"Hydroxyethylclavam","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2","UEGDICIJUUEIOL-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","UEGDICIJUUEIOL-FSPLSTOPSA-N",0,1,0,133204,"http://pubchem.ncbi.nlm.nih.gov/compound/133204","chebi","Hydroxyethylclavam///79416-52-7///4-oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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3-(2-hydroxyethyl)-,(3s-cis)-///2-Hydroxyethylclavam///AC1Q6LQG///AC1Q7BSW///AC1L32D6///(3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one///SCHEMBL11327723///CHEBI:81030///AR-1G4191///C17361///4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00504980661795,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00504980661795,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00504980661795,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00504980661795,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00399615468244,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00399615468244,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00399615468244,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":6},157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":6},157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00399615468244,"d":"4.00E-03"},"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":6},157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":6},157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQRBXYBBGHOGFT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-06,"d":"9.49E-06"},"VQRBXYBBGHOGFT-UHFFFAOYSA-N",129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQRBXYBBGHOGFT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-06,"d":"9.49E-06"},"VQRBXYBBGHOGFT-UHFFFAOYSA-N",129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,129928,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C8H9Cl","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",{"$nulls":6},140.039277968,"2-Methylbenzyl chloride","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N","InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3","VQRBXYBBGHOGFT-UHFFFAOYSA-N",0,1,0,11093,"http://pubchem.ncbi.nlm.nih.gov/compound/11093","wikidata","2-Methylbenzyl chloride///1-(Chloromethyl)-2-methylbenzene///552-45-4///o-Xylyl chloride///ALPHA-CHLORO-O-XYLENE///o-Methylbenzyl chloride///Benzene, 1-(chloromethyl)-2-methyl-///o-(Chloromethyl)toluene///2-Methylbenzylchloride///1-Chloromethyl-2-methyl-benzene///2-(Chloromethyl)toluene///o-Xylene, .alpha.-chloro-///VQRBXYBBGHOGFT-UHFFFAOYSA-N///1-(Chloromethyl)-2-Methyl-Benzene///omega-Chloro-o-xylene///PubChem7487///o-Xylyl-alpha-chloride///2-methyl-benzyl chloride///AC1L1WLN///.alpha.-Chloro-o-xylene///.omega.-Chloro-o-xylene///o-Xylene, alpha-chloro-///o-Xylyl-.alpha.-chloride///ACMC-1AQ0Z///UNII-EQT3V044TW///DSSTox_CID_24441///DSSTox_RID_80231///EQT3V044TW///DSSTox_GSID_44441///SCHEMBL52225///C73303_ALDRICH///KSC193E0N///1-Chloromethyl-2-methylbenzene///Benzene, (chloromethyl)methyl-///AC1Q2F23///AC1Q2R13///CHEMBL3183322///CTK0J3206///HSDB 2681///BB_SC-7008///ZINC2034794///EINECS 209-013-8///Tox21_302160///ANW-32272///BBL009703///SBB040606///STL141068///ZINC02034794///AKOS000121523///AS03843",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.32620078794e-05,"d":"2.33E-05"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.32620078794e-05,"d":"2.33E-05"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYAHQFWOVKZOOW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.32620078794e-05,"d":"2.33E-05"},"DYAHQFWOVKZOOW-UHFFFAOYSA-N",26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",{"$nulls":6},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,26203,"CHEBI:75873///CHEBI:75701","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75873///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75701","A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent.///A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"SARIN","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N",0,1,0,7871,"http://pubchem.ncbi.nlm.nih.gov/compound/7871","chebi///wikidata","SARIN///Sarin II///Trilone 46///IMPF///Isopropyl methylfluorophosphate///O-Isopropyl methylphosphonofluoridate///Isopropyl methanefluorophosphonate///Isopropoxymethylphosphoryl fluoride///Isopropyl methylphosphonofluoridate///Isopropyl-methyl-phosphoryl fluoride///107-44-8///Phosphonofluoridic acid, methyl-, isopropyl ester///EA 1208///TL 1618///Phosphine oxide, fluoroisopropoxymethyl-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester///CCRIS 3416///Methylphosphonofluoridic acid isopropyl ester///Isopropyl methylfluorophosphonate///T-144///CHEBI:75701///HSDB 6382///Isopropoxymethylphoshoryl fluoride///Phosphoric acid, methylfluoro-, isopropyl ester///T-2106///Methylphosphonofluoridic acid 1-methylethyl ester///2-[fluoro(methyl)phosphoryl]oxypropane///GB///MFI///Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester///BRN 1750114///(+-)-Isopropyl methylphosphonofluoridate///Methlyfluorophosphonic acid isopropyl ester///Isopropylester kyseliny methylfluorfosfonove///1-Methylethyl (+-)-methylphosphonofluoridate///Methylphosphonofluoride acid, isopropyl ester///Methylfluorphosphorsaeureisopropylester [German]///Isopropylester kyseliny methylfluorfosfonove [Czech]///Phosphonofluoridic acid, methyl-, isopropyl ester, (+-)-///Phosphonofluoridic acid, methyl-, 1-methylethyl ester, (R)-///50642-23-4///Zarin///o-Isopropylmethyl Phosphonofluoridate///AC1L1PQR///(.+/-.)-Sarin///SCHEMBL50256///C4H10FO2P///CHEMBL509554///P-methyl-, 1-methylethyl ester///CHEBI:75873///CTK2D3790///DYAHQFWOVKZOOW-UHFFFAOYSA-N///O-Isopropyl methylfluorophosphonate///6171-94-4///BDBM50027343///Methylfluorphosphorsaeureisopropylester///propan-2-yl methylphosphonofluoridate///Isopropyl methylphosphonofluoridoate #///1-Methylethyl methylphosphonofluoridate///AKOS006273454///Methylfluorphosphorsaeureisopropyl ester///OR038680///OR038681///OR113660///OR300412///(RS)-O-Isopropyl methylphosphonofluoridate///Methylfluorophosphoric acid isopropyl ester///LS-107029///LS-107030///ISOPROPOXY(METHYL)PHOSPHINOYL FLUORIDE///2-(FLUORO-METHYL-PHOSPHORYL)OXYPROPANE///4804-EP2274983A1///4804-EP2279741A2///4804-EP2280008A2///4804-EP2287153A1///4804-EP2295423A1///4804-EP2295433A2///4804-EP2295439A1///4804-EP2298776A1///4804-EP2308867A2///4804-EP2308870A2///4804-EP2311824A1///C11764///208575-EP2374780A1///208575-EP2374781A1///4-04-00-03507 (Beilstein Handbook Reference)///IMPFGB2-(Fluoro-methylphosphoryl)oxypropanePhosphonofluoridic acid///102490-54-0",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,26264,"CHEBI:75872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75872","The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.04024441,"UNII-AN54RB663N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1","DYAHQFWOVKZOOW-MRVPVSSYSA-N",0,1,0,12315316,"http://pubchem.ncbi.nlm.nih.gov/compound/12315316","chebi","UNII-AN54RB663N///(+)-sarin///(R)-(+)-sarin///Sarin, (+)-///AN54RB663N///CHEBI:75872///isopropyl (R)-methylphosphonofluoridate///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-MRVPVSSYSA-N///6171-93-3",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,26186,"CHEBI:75871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75871","The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent.","C4H10FO2P",{"$nulls":3},"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.04024441,"UNII-5B7685077K","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3","DYAHQFWOVKZOOW-UHFFFAOYSA-N","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1","DYAHQFWOVKZOOW-QMMMGPOBSA-N",0,1,0,12315315,"http://pubchem.ncbi.nlm.nih.gov/compound/12315315","chebi","UNII-5B7685077K///(-)-sarin///(S)-(-)-sarin///Sarin, (-)-///SCHEMBL13442719///CHEBI:75871///6171-94-4///isopropyl (S)-methylphosphonofluoridate///5B7685077K///UNII-B4XG72QGFM component DYAHQFWOVKZOOW-QMMMGPOBSA-N",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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2-methyl-3(or 5)-(methylthio)-///2-methyl-3-methylsulfanylpyrazine///EINECS 269-880-3///2-Methyl-3-(methylsulfanyl)pyrazine///SBB008573///2-Methyl-3(or5)-(methylthio)pyrazine///2-Methyl-3- pyrazine///2-Methyl-(3,5 or 6)-methylthiopyrazine///Pyrazine, 2-methyl-(3,5 or 6)-methylthio-///68378-12-1///2-methyl-3-methylthiopyrazine///FEMA No. 3208///Methylmethylthiopyrazine///ACMC-1CGZH///Methyl(methylthio)pyrazine///UNII-KI350CS0LZ///AC1L2QA7///AC1Q7E2J///KI350CS0LZ///KSC491G2N///CHEMBL97593///SCHEMBL891369///545791_ALDRICH///Jsp005498///CTK3J1326///PPPFFGVGWFKTHX-UHFFFAOYSA-N///KST-1A7600///ZINC404073///ACN-S003342///2-methyl-3-(methylmercapto)pyrazine///EINECS 220-736-8///EINECS 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267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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267-918-3///Pyrazine,2-methyl-3-(methylthio)-///ANW-26481///AR-1A7730///MFCD00014610///NSC222757///ZINC00404073///2-Methyl-3(5or6)-methylthiopyrazine///AKOS015842589",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ANLJRIKAGKTCET-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.69578452567e-06,"d":"5.70E-06"},"ANLJRIKAGKTCET-UHFFFAOYSA-N",3917,"CHEBI:37828","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37828","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S",{"$nulls":3},"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,3917,"CHEBI:37828","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37828","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S",{"$nulls":3},"InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"benzenesulfinimidamide","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)","ANLJRIKAGKTCET-UHFFFAOYSA-N",0,1,0,13451254,"http://pubchem.ncbi.nlm.nih.gov/compound/13451254","chebi","benzenesulfinimidamide///benzenesulfinamidine///CHEBI:37828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKVWBAMZPUHCMO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.18806722183e-06,"d":"6.19E-06"},"QKVWBAMZPUHCMO-UHFFFAOYSA-N",100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKVWBAMZPUHCMO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.18806722183e-06,"d":"6.19E-06"},"QKVWBAMZPUHCMO-UHFFFAOYSA-N",100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKVWBAMZPUHCMO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.18806722183e-06,"d":"6.19E-06"},"QKVWBAMZPUHCMO-UHFFFAOYSA-N",100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,100896,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE ETHANETHIOL///SCHEMBL978915///W323004_ALDRICH///F7I6G0E56F///Jsp006353///CHEMBL3186300///CTK1C2338///FEMA-3230///QKVWBAMZPUHCMO-UHFFFAOYSA-N///2-(pyrazin-2-yl)ethane-1-thiol///ZINC4802601///Tox21_302691///ANW-28126///ZINC04802601///AKOS015856580///LS-1227///TRA0054474///VP40107///NCGC00256675-01///AK307222///CJ-12296///HE030841///HE287916",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKVWBAMZPUHCMO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.18806722183e-06,"d":"6.19E-06"},"QKVWBAMZPUHCMO-UHFFFAOYSA-N",100896,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399",null,"C6H8N2S","HMDB37169","http://www.hmdb.ca/metabolites/HMDB37169",null,"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.040819256,"Pyrazineethanethiol","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0,1,0,61945,"http://pubchem.ncbi.nlm.nih.gov/compound/61945","hmdb","Pyrazineethanethiol///2-Pyrazinylethanethiol///35250-53-4///2-Pyrazineethanethiol///Mercaptoethylpyrazine///2-(2-Mercaptoethyl)pyrazine///(2-Mercaptoethyl)pyrazine///pyrazine ethanethiol///2-(pyrazin-2-yl)ethanethiol///Pyrazinyl ethanethiol///FEMA 3230///2-Pyrazinylethylmercaptan///2-pyrazin-2-ylethanethiol///Ethanethiol, 2-pyrazinyl-///FEMA No. 3230///SBB067078///BRN 0774932///2-pyrazin-2-ylethane-1-thiol///ACMC-1CSWT///DSSTox_CID_5977///beta-Mercaptoethyl pyrazine///2-Pyrazinyl-ethyl mercaptan///AC1L1W7A///DSSTox_RID_77979///UNII-F7I6G0E56F///DSSTox_GSID_25977///KSC222G3R///2-PYRAZINE 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acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic 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acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  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acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic 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The parent of the class of benzothiazoles.","C6H6BFO2","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,66273,"CHEBI:48661","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48661","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C6H6BFO2","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044488052,"4-Fluorophenylboronic acid","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N","InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H","LBUNNMJLXWQQBY-UHFFFAOYSA-N",0,1,0,285645,"http://pubchem.ncbi.nlm.nih.gov/compound/285645","chebi","4-Fluorophenylboronic acid///4-Fluorobenzeneboronic acid///1765-93-1///(4-fluorophenyl)boronic acid///4-Fluorophenyl boronic acid///p-fluorophenylboronic acid///(4-fluorophenyl)boranediol///4-fluorophenylbornic acid///(4-FLUOROPHENYL)DIHYDROXYBORON///(4-fluorophenyl)dihydroxyborane///(P-FLUOROPHENYL)BORIC ACID///(4-FLUOROPHENYL)BORIC ACID///4-fluorophenylboronicacid///4-Fluorophenylboric acid///p-fluorobenzeneboronic acid///4-fluoro phenylboronic acid///C6H6BFO2///4-fluorobenzene boronic acid///4-Fluoro Phenyl Boronic Acid///CHEMBL344890///CHEBI:48661///P-FLUOROBENZYLBORONIC ACID///LBUNNMJLXWQQBY-UHFFFAOYSA-N///MFCD00039136///SBB048067///BORONIC ACID, B-(4-FLUOROPHENYL)-///(4-fluoro-phenyl)-boronic acid///[4-fluoro-phenyl]-boronic acid///PubChem1858///4-fluoro phenylboric acid///4-flourophenylboronic acid///4-fluorobenzenboronic acid///ACMC-1BT2E///4-florophenyl boronic acid///4-flourobenzeneboronic acid///4-FPBA///p-fluorophenyl boronic acid///p-fluorophenyl-boronic acid///4-fluoro-phenylboronic acid///4-fluorophenyl-boronic acid///AC1L63IL///AC1Q4NF2///SCHEMBL5508///para-fluorophenylboronic acid///4-fluoro-benzeneboronic acid///p-fluoro-phenyl-boronic acid///4-fluoro -phenylboronic acid///4-fluoro phenyl-boronic acid///4-fluoro-phenyl boronic acid///4-Fluorophenylboronic acid #///para-fluorobenzeneboronic acid///KSC182E2T///para-fluorophenyl boronic acid///4-fluoro-benzene boronic acid///4-fluoro-benzene-boronic acid///(4-fluorophenyl)-boronic acid///417556_ALDRICH///AC1Q715I///AMBA00057///BDBM26128///CTK0I2229///B-(4-fluorophenyl)-boronic acid///BM034///KST-1A2082///ACN-S001404///ACN-S003931///ACT10993///ALBB-006109///ANW-22832///AR-1A5831///CF-084///DNC013840///EBD435371///NSC142683///STK500660///AKOS000264730///ZINC169743179///AB01761///AS-2332///AS04986///BCP9000162///CM13569///CS23000///LS00090///MCULE-7067586811///NSC-142683///QC-4259///RL02258///RP01228///TRA0019134///VB10304///XF10001///NCGC00249563-01///AC-10412///AK-46490///AN-13042///BC000209///BC227618///BR-46490///KB-38881///OR038664///SC-01828///SY004349///AB0008537///AB1000087///BORONIC ACID  B-(4-FLUOROPHENYL)-///DB-031704///ST2418379///TL8001403///TR-008048///AM20060161///F0361///FT-0083615///FT-0601786///A-1886///41251-EP2269993A1///41251-EP2270006A1///41251-EP2311831A1///41347-EP2270006A1///41347-EP2270011A1///41347-EP2272817A1///41347-EP2275404A1///41347-EP2280010A2///41347-EP2284157A1///41347-EP2287141A1///41347-EP2308812A2///41347-EP2311831A1///41347-EP2371812A1///I01-1694///Q-102213///F9995-0989",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NLCCAFQWEKMQLM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.15260870022E-4,"d":"1.15E-04"},"NLCCAFQWEKMQLM-UHFFFAOYSA-N",81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An isothiocyanate having a phenyl group attached to the nitrogen.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832","An isothiocyanate having a phenyl group attached to the nitrogen.","C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.044899504,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IKTGVEIOCJLOFU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.58751347708e-05,"d":"9.59E-05"},"IKTGVEIOCJLOFU-UHFFFAOYSA-N",48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IKTGVEIOCJLOFU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.58751347708e-05,"d":"9.59E-05"},"IKTGVEIOCJLOFU-UHFFFAOYSA-N",48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IKTGVEIOCJLOFU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.58751347708e-05,"d":"9.59E-05"},"IKTGVEIOCJLOFU-UHFFFAOYSA-N",48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,"CHEBI:85103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85103","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IKTGVEIOCJLOFU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.58751347708e-05,"d":"9.59E-05"},"IKTGVEIOCJLOFU-UHFFFAOYSA-N",48953,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,48953,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",{"$nulls":5},"CPD-9739",140.047344116,"Ketohypoglycin","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)","IKTGVEIOCJLOFU-UHFFFAOYSA-N",0,1,0,193412,"http://pubchem.ncbi.nlm.nih.gov/compound/193412","metacyc","Ketohypoglycin///3-(2-methylidenecyclopropyl)-2-oxopropanoic acid///Methylenecyclopropylpyruvate///5746-24-7///2-Methylene-alpha-oxocyclopropanepropanoic acid///AC1Q5RHB///AC1L4W7Q///SCHEMBL2535546///CTK5A6895///AR-1E6356///OR287633///Cyclopropanepropanoicacid, 2-methylene-a-oxo-",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-QXRNQMCJSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"WCZPXJJNPSYRIV-QXRNQMCJSA-N",165674,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,165674,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":6},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-QXRNQMCJSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"WCZPXJJNPSYRIV-QXRNQMCJSA-N",165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,165674,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1","WCZPXJJNPSYRIV-QXRNQMCJSA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,166160,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UNEAQOFRUAKQOI-LYFYHCNISA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-07,"d":"9.49E-07"},"UNEAQOFRUAKQOI-LYFYHCNISA-N",166160,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,166160,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",{"$nulls":5},"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,3325078,"http://pubchem.ncbi.nlm.nih.gov/compound/3325078","metacyc","2-hydroxy-3-nitropropanoic acid///Propanoic acid, 2-hydroxy-3-nitro-///36629-54-6///(2S)-2-hydroxy-3-nitropropanoic acid///AC1MNBE8///Oprea1_079090///SCHEMBL1446691///CTK1A9955///STK377065///AKOS003726038///AKOS006223495///MCULE-8524403980///OR263333///ST45136024///ST50684579",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UNEAQOFRUAKQOI-LYFYHCNISA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-07,"d":"9.49E-07"},"UNEAQOFRUAKQOI-LYFYHCNISA-N",166160,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,166160,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3","UNEAQOFRUAKQOI-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1","UNEAQOFRUAKQOI-LYFYHCNISA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YIKYNHJUKRTCJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"YIKYNHJUKRTCJL-UHFFFAOYSA-N",147591,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,147591,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YIKYNHJUKRTCJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"YIKYNHJUKRTCJL-UHFFFAOYSA-N",147591,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,147591,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H8O3","HMDB31735","http://www.hmdb.ca/metabolites/HMDB31735",null,"InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},140.047344116,"Ethyl maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol [NF]///AC1L2HJF///ACMC-2097gl///DSSTox_CID_21516///DSSTox_RID_79760///DSSTox_GSID_41516///SCHEMBL41817///KSC498C6H///W348708_ALDRICH///2-ethyl-3-hydroxy-4-pyranone///412929_ALDRICH///CHEMBL121557///CTK3J8163///2-ethyl-3-oxidanyl-pyran-4-one///L6Q8K29L05///ZINC395594///3-Hydroxy-2-ethyl-.gamma.-pyrone///Tox21_300800///ANW-13939///ZINC00395594///AKOS015915123///LS-2414///MCULE-7211264310///NE11106///NSC-638851///RL03814///3-Hydroxy-2-ethyl-4-pyrone11/8/40///NCGC00248174-01///NCGC00254704-01",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol 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maltol","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3","YIKYNHJUKRTCJL-UHFFFAOYSA-N",0,1,0,21059,"http://pubchem.ncbi.nlm.nih.gov/compound/21059","wikidata///hmdb","Ethyl maltol///2-Ethyl-3-hydroxy-4H-pyran-4-one///4940-11-8///2-Ethyl-3-hydroxy-4-pyrone///Veltol plus///3-Hydroxy-2-ethyl-4-pyrone///2-Ethylpyromeconic acid///2-Ethyl pyromeconic acid///4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-///3-Hydroxy-2-ethyl-1,4-pyrone///3-Hydroxy-2-ethyl-4H-pyran-4-one///UNII-L6Q8K29L05///FEMA No. 3487///2-ethyl-3-hydroxypyran-4-one///3-Hydroxy-2-ethyl-gamma-pyrone///2-Ethyl-3-hydroxy-pyran-4-one///EINECS 225-582-5///NSC638851///BRN 1618110///ST51038313///Ethylmaltol///Ethyl maltol 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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.12185126194E-6,"d":"1.12E-06"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.12185126194E-6,"d":"1.12E-06"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.12185126194E-6,"d":"1.12E-06"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,166298,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILFPCMXTASDZKM-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.12185126194E-6,"d":"1.12E-06"},"ILFPCMXTASDZKM-RXMQYKEDSA-N",166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,166298,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)","ILFPCMXTASDZKM-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m1/s1","ILFPCMXTASDZKM-RXMQYKEDSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical 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benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,167350,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro 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anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), 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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, 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[Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,167350,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCZPXJJNPSYRIV-JHYUDYDFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"WCZPXJJNPSYRIV-JHYUDYDFSA-N",167350,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,167350,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3","WCZPXJJNPSYRIV-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6+,7-/m0/s1","WCZPXJJNPSYRIV-JHYUDYDFSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NYUABOGYMWADSF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-06,"d":"8.63E-06"},"NYUABOGYMWADSF-UHFFFAOYSA-N",192364,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,192364,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NYUABOGYMWADSF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-06,"d":"8.63E-06"},"NYUABOGYMWADSF-UHFFFAOYSA-N",192364,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,192364,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NYUABOGYMWADSF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-06,"d":"8.63E-06"},"NYUABOGYMWADSF-UHFFFAOYSA-N",192364,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,192364,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NYUABOGYMWADSF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-06,"d":"8.63E-06"},"NYUABOGYMWADSF-UHFFFAOYSA-N",192364,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,192364,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3","NYUABOGYMWADSF-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,179541,"CHEBI:74951///CHEBI:74631","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74951///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74631","No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,2916,"http://pubchem.ncbi.nlm.nih.gov/compound/2916","chebi///metacyc","Phosphocysteamine///Cysteamine-S-phosphate///S-(2-Aminoethyl) phosphorothioate///UNII-WFH6A9S0V4///Cysteamine S-phosphate///WFH6A9S0V4///s-(2-aminoethyl) dihydrogen phosphorothioate///NSC 118587///Ethanethiol, 2-amino-, dihydrogen phosphate (ester)///2-Aminoethanethiol dihydrogen phosphate (ester)///5746-40-7///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid///S-phosphocysteamine///AC1L1ERH///AC1Q6S4Y///NCIOpen2_001142///CYSTEAMINE-S-PHOSPHONATE///SCHEMBL1650342///CHEBI:74951///CTK8J4149///2-aminoethylsulfanylphosphonic acid///ZINC3872179///AR-1L3324///NSC118587///AKOS006228066///2-Aminoethanethiol dihydrogen phosphate///NSC-118587///LS-65763///OR041325///OR287634///Thiophosphoric acid S-(2-aminoethyl) ester///(2-AMINOETHYL)SULFANYLPHOSPHONIC ACID///FT-0695267///Phosphorothioic acid, S-(2-aminoethyl) ester (8CI)///Ethanethiol, 2-amino-, S-ester with phosphorothioic acid (7CI)",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMPVCUMCWLMYRQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.62962509188e-07,"d":"8.63E-07"},"MMPVCUMCWLMYRQ-UHFFFAOYSA-N",179541,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,179541,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,8,10H,1,4H2","MMPVCUMCWLMYRQ-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.0769257,9823594,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055027008056641, 5365.53515625), (55.935466766357422, 676397.125), (55.946247100830078, 7629.279296875), (59.06134033203125, 7423.30224609375), (70.06610107421875, 462155.75), (70.942718505859375, 34923.421875), (70.958900451660156, 56370.01953125), (71.069229125976562, 22287.20703125), (71.930152893066406, 27237.787109375), (71.941085815429688, 6639.6201171875), (72.081771850585938, 75109.0703125), (72.326469421386719, 5422.86474609375), (72.938095092773438, 147429.515625), (73.945671081542969, 9466.5654296875), (78.997589111328125, 24459.341796875), (80.556869506835938, 4408.60302734375), (83.258369445800781, 5238.3388671875), (88.039886474609375, 11605.376953125), (88.952926635742188, 5748.43505859375), (88.969291687011719, 116600.859375), (89.940719604492188, 53106.0625), (90.948539733886719, 157243.359375), (96.972518920898438, 22931.5703125), (97.008323669433594, 96280.9140625), (98.060737609863281, 56419.70703125), (99.935928344726562, 7683.828125), (100.07652282714844, 7254.89404296875), (103.94358062744141, 9130.583984375), (105.93533325195312, 62667.37109375), (106.97988891601562, 8072.6044921875), (106.99253082275391, 143137.859375), (107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-07,"d":"9.49E-07"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,170725,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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(158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-07,"d":"9.49E-07"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,null,null,"No description","C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 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trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 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(107.95111846923828, 125213.6171875), (108.95894622802734, 24468.666015625), (111.96883392333984, 52477.96875), (112.06902313232422, 10032.6806640625), (112.07630920410156, 215005.40625), (112.96749114990234, 65004.28125), (113.10775756835938, 20668.984375), (113.9642333984375, 30269.541015625), (116.07133483886719, 182027.75), (117.07456207275391, 12182.421875), (117.93484497070312, 7046.3017578125), (117.94603729248047, 20526.99609375), (123.94578552246094, 28798.287109375), (125.00299072265625, 238277.1875), (125.9615478515625, 140680.140625), (128.95130920410156, 636056.9375), (129.97935485839844, 11606.7451171875), (130.9779052734375, 9130.001953125), (131.97517395019531, 9298.6865234375), (135.94581604003906, 395703.0), (139.96342468261719, 5827.88623046875), (140.07122802734375, 7930.9462890625), (146.96173095703125, 335738.625), (148.97764587402344, 6104.64453125), (153.95646667480469, 205764.921875), (153.96881103515625, 8621.0888671875), (157.09765625, 281031.09375), (158.06085205078125, 5528.69921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VZJKPQWOJIHVMU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.49258760107e-07,"d":"9.49E-07"},"VZJKPQWOJIHVMU-UHFFFAOYSA-N",170725,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,170725,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","No description","C7H8O3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",140.047344116,"Untitled","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4(8)7-2-5(7)3-10-6(7)9/h5H,2-3H2,1H3","VZJKPQWOJIHVMU-UHFFFAOYSA-N",0,0,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic 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acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0335819895418,"GNMSLDIYJOSUSW-ZCFIWIBFSA-N",36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0335819895418,"GNMSLDIYJOSUSW-ZCFIWIBFSA-N",36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","No description","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":6},157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0335819895418,"d":"3.36E-02"},"GNMSLDIYJOSUSW-ZCFIWIBFSA-N",36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD0-2489",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,36470,"CHEBI:44272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44272","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H11NO3","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",{"$nulls":5},"CPD0-2489",157.073893212,"N-acetyl-D-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1","GNMSLDIYJOSUSW-ZCFIWIBFSA-N",0,1,0,719436,"http://pubchem.ncbi.nlm.nih.gov/compound/719436","chebi","N-acetyl-D-proline///59785-68-1///AC-D-PRO-OH///1-ACETYL-D-PROLINE///(R)-1-Acetylpyrrolidine-2-carboxylic acid///D-Proline, 1-acetyl-///N-Acetylproline///(2R)-1-acetylpyrrolidine-2-carboxylic acid///CHEBI:44272///(R)-(+)-Acetylproline///4ayu///AmbotzAAA1931///Ac-D-Prn-OH///AC1LEX4B///SCHEMBL428477///CHEMBL3137742///CTK1G9158///GNMSLDIYJOSUSW-ZCFIWIBFSA-N///ZINC119667///ANW-41538///CA-577///AKOS015841039///AM82194///DB03360///(R)-acetyl-pyrrolidine-2-carboxylic acid///AJ-11607///AK-81085///KB-57553///ST2408116///TC-066663///(2R)-1-acetyl-2-pyrrolidinecarboxylic acid///(2R)-1-ethanoylpyrrolidine-2-carboxylic acid///M-8598///A832468///N8P",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,190018,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)","VBBWEKADEDMWDH-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c9-5-1-2-7(11)8-4-6(10)3-5/h1-2,5-6,9-10H,3-4H2,(H,8,11)/b2-1-","VBBWEKADEDMWDH-UPHRSURJSA-N",0,0,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GNMSLDIYJOSUSW-LURJTMIESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0335819895418,"GNMSLDIYJOSUSW-LURJTMIESA-N",36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","An isothiocyanate having a phenyl group attached to the nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline 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nitrogen.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline 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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline 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description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline 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#///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,36488,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"N-Acetyl-L-proline","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1","GNMSLDIYJOSUSW-LURJTMIESA-N",0,1,0,66141,"http://pubchem.ncbi.nlm.nih.gov/compound/66141","chebi","N-Acetyl-L-proline///68-95-1///Acetylproline///1-Acetyl-L-proline///Acetyl-L-Proline///Ac-Pro-OH///(S)-1-acetylpyrrolidine-2-carboxylic acid///N-Acetylproline///(2S)-1-acetylpyrrolidine-2-carboxylic acid///4-Methoxy-2-MethylbenzoicAcid///(S)-1-Acetyl-pyrrolidine-2-carboxylic acid///CHEBI:21560///GNMSLDIYJOSUSW-LURJTMIESA-N///1-Acetylproline///N7P///(R)-(+)-Acetylproline///Proline, 1-acetyl-, L-///acetyl-proline///4avs///N-Acetyl Proline///1-Acetylproline #///PubChem6388///DL-Proline, 1-acetyl-///UNII-CC8XZ138VZ///AC1L24PQ///AC1Q1KD1///CC8XZ138VZ///KSC178K1R///MLS000774349///SCHEMBL358379///CHEMBL1234599///CTK0H8518///L-Proline, 1-acetyl- (9CI)///HMS2765I14///ZINC119664///ACT08606///EINECS 200-698-9///Proline, 1-acetyl-, L- (8CI)///ANW-74566///KM1230///AKOS000302142///AKOS001121369///AM82193///MCULE-9915147289///NSC 280718///RP22098///(S)-acetyl-pyrrolidine-2-carboxylic acid///AC-12643///AJ-11606///AK-44835///AM011931///AN-41912///BAS 16579166///HE009588///KB-47118///SC-06276///SMR000365399///SY008844///AB1007097///DB-055208///ST2402732///TR-022972///A7277///A8633///FT-0657941///A00178///A44136///I14-2783///J-300220///Q-101648///T5343004///4-methoxy-2-methylbenzoic acid;2-methyl-4-methoxybenzoicacid",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00517667615006,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00517667615006,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00517667615006,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,184607,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD0-2489",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABNUGWRZSYVEEW-INEUFUBQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00517667615006,"ABNUGWRZSYVEEW-INEUFUBQSA-N",184607,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,184607,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",157.073893212,"Untitled","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)","ABNUGWRZSYVEEW-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","ABNUGWRZSYVEEW-INEUFUBQSA-N",0,0,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid 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15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166464251313,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",null,null,"CPD-5401///CPD0-1309",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166464251313,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-5401///CPD0-1309",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WRUSVQOKJIDBLP-HWKANZROSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166464251313,"WRUSVQOKJIDBLP-HWKANZROSA-N",136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,136669,"CHEBI:73018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73018","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C7H11NO3","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",null,null,"CPD-3721",157.073893212,"N-Tigloylglycine","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)","WRUSVQOKJIDBLP-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N",0,1,0,6441567,"http://pubchem.ncbi.nlm.nih.gov/compound/6441567","chebi///hmdb","N-Tigloylglycine///Tiglylglycine///N-Tiglylglycine///35842-45-6///Tiglyl Glycine///N-((E)-2-methyl-but-2-enoyl)-glycine///(E)-2-(2-Methylbut-2-enamido)acetic acid///(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine///2-[(2E)-2-methylbut-2-enamido]acetic acid///AC1O5VJH///SCHEMBL528243///SCHEMBL528244///CHEBI:73018///HMDB00959///WRUSVQOKJIDBLP-HWKANZROSA-N///ZINC2522750///MFCD00059118///AKOS025296174///N-[(2E)-2-methylbut-2-enoyl]glycine///AK307227///KB-58902///OR009811///OR262442///FT-0675233///AZ0001-0558///2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid///[(2E)-2-METHYLBUT-2-ENAMIDO]ACETIC ACID///N-[(2E)-2-Methyl-1-oxo-2-buten-1-yl]glycine///Glycine, N-(2-methyl-1-oxo-2-butenyl)-, (E)-///Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-///I14-63448",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.02028639171E-3,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.02028639171E-3,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.02028639171E-3,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-3721",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQASKUSHBVDKGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.02028639171E-3,"VQASKUSHBVDKGU-UHFFFAOYSA-N",129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921",null,"C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-9154",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,129779,"CHEBI:7921","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7921",null,"C7H11NO3","HMDB14755","http://www.hmdb.ca/metabolites/HMDB14755",null,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",null,"C07411","http://www.genome.jp/dbget-bin/www_bget?C07411",null,null,"CPD-9154",157.073893212,"PARAMETHADIONE","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3","VQASKUSHBVDKGU-UHFFFAOYSA-N",0,1,0,8280,"http://pubchem.ncbi.nlm.nih.gov/compound/8280","chebi///wikidata///hmdb","PARAMETHADIONE///Isoethadione///Parametadione///Paradione///Parametadiona///Paramethadionum///Parametadione [DCIT]///115-67-3///Paradione (TN)///2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-///Parametadiona [INN-Spanish]///Paramethadionum [INN-Latin]///5-Ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione///Paramethadione (INN)///HSDB 3245///3,5-Dimethyl-5-ethyloxazolidine-2,4-dione///5-Ethyl-3,5-dimethyl-2,4-oxazolidinedione///A 348///AC1L1QNH///EINECS 204-098-8///Paramethadione [BAN:INN]///Paramethadione [INN:BAN]///BRN 0127715///CHEMBL1100///UNII-Z615FRW64N///C7H11NO3///CHEBI:7921///DB00617///LS-100334///C07411///D00495///4-27-00-03255 (Beilstein Handbook Reference)///Paradionereg///CID8280///SCHEMBL34857///GTPL7261///CTK6D0119///VQASKUSHBVDKGU-UHFFFAOYSA-N///HMS3264I11///Pharmakon1600-01505456///DAP001266///NSC760129///AKOS006239791///AN-5685///CCG-213441///NSC-760129///NCGC00183600-01///HE001110///HE298619///5-Ethyl-3,5-dimethyloxazolidine-2,4-dione",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0166334408742,"d":"1.66E-02"},"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0166334408742,"d":"1.66E-02"},"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0166334408742,"d":"1.66E-02"},"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFWQSHXPNKRLIV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166334408742,"PFWQSHXPNKRLIV-UHFFFAOYSA-N",93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,93148,"CHEBI:68499","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68499","An N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl.","C7H11NO3","HMDB00459","http://www.hmdb.ca/metabolites/HMDB00459",null,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",{"$nulls":5},"CPD66-102",157.073893212,"3-Methylcrotonyl Glycine","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)","PFWQSHXPNKRLIV-UHFFFAOYSA-N",0,1,0,169485,"http://pubchem.ncbi.nlm.nih.gov/compound/169485","chebi///metacyc///hmdb","3-Methylcrotonyl Glycine///3-Methylcrotonylglycine///beta-Methylcrotonylglycine///33008-07-0///3-Methylcrotonylglycin///3-Methylcrotonyl-glycine///n-(3-methyl-2-butenoyl)glycine///2-(3-methylbut-2-enamido)acetic acid///N-(3-methyl-1-oxo-2-butenyl)-Glycine///2-(3-methylbut-2-enoylamino)acetic acid///N-3-methylbut-2-enoyl glycine///AC1Q5BI3///SCHEMBL232926///AC1L53U6///CHEBI:68499///CTK8E4486///HMDB00459///N-(3,3-Dimethylacrylyl)glycine///N-(3-methylbut-2-enoyl)glycine///ZINC5158496///AR-1J8615///AKOS009281165///MCULE-6309709603///N-(3-Methyl-1-oxo-2-butenyl)glycine///OR041339///(3-METHYLBUT-2-ENAMIDO)ACETIC ACID///Glycine, N-(3-methyl-1-oxo-2-butenyl)-///TX-010891///FT-0671623///C20828",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,2.2503965,14501459,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935478210449219, 833964.875), (56.965950012207031, 10485.07421875), (62.381732940673828, 8936.26171875), (70.066131591796875, 2732936.0), (70.958847045898438, 80710.3046875), (71.069541931152344, 62684.98828125), (71.930274963378906, 26578.99609375), (72.081863403320312, 89271.1171875), (72.938140869140625, 141434.59375), (74.938758850097656, 15438.1875), (76.934097290039062, 12420.5810546875), (78.998146057128906, 65471.0625), (83.89996337890625, 9822.2099609375), (88.96923828125, 159541.21875), (89.940811157226562, 69094.734375), (90.948493957519531, 152265.84375), (97.0084228515625, 224958.703125), (98.060989379882812, 48445.90234375), (101.68385314941406, 11132.2744140625), (105.93551635742188, 73392.140625), (106.99265289306641, 280173.875), (107.95094299316406, 123801.578125), (108.95906829833984, 14017.580078125), (112.07637786865234, 1836188.25), (113.08003997802734, 46931.59375), (113.1082763671875, 46725.43359375), (113.96459197998047, 45045.58984375), (115.96498107910156, 20012.263671875), (116.07125854492188, 853505.4375), (117.07487487792969, 16507.009765625), (117.9356689453125, 14270.986328125), (117.96035003662109, 60328.2578125), (123.94567108154297, 40461.15234375), (125.003173828125, 478108.96875), (125.01194000244141, 18015.68359375), (125.96171569824219, 140358.859375), (128.95135498046875, 789128.625), (131.97491455078125, 15945.173828125), (135.94590759277344, 432201.75), (135.95596313476562, 18254.751953125), (135.97047424316406, 19310.21484375), (140.07135009765625, 95237.375), (146.96182250976562, 376925.59375), (153.95651245117188, 239888.0625), (157.09774780273438, 287867.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PNOKUGWGMLEAPE-JKUQZMGJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0158705554609,"PNOKUGWGMLEAPE-JKUQZMGJSA-N",95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,95093,"CHEBI:79390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390","A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety.","C7H11NO3",{"$nulls":3},"InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",{"$nulls":5},"CPD-3721",157.073893212,"L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)","PNOKUGWGMLEAPE-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1","PNOKUGWGMLEAPE-JKUQZMGJSA-N",0,1,0,73423,"http://pubchem.ncbi.nlm.nih.gov/compound/73423","chebi///wikidata","L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-///(+)-furanomycin///18455-25-9///L-(+)-furanomycin///AC1L2JU7///CHEBI:79390///ZINC5004731///AR-1J3538///NSC 116328///HE295179///(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid///(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid///(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid///L-XYLO-HEPT-4-ENONICACID, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, 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KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,"CHEBI:21560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21560","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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(74.931724548339844, 4106.59619140625), (74.938491821289062, 60937.16015625), (75.323432922363281, 3451.226318359375), (75.593818664550781, 3284.76806640625), (76.933815002441406, 23766.30078125), (78.997932434082031, 63410.49609375), (84.126327514648438, 3546.5), (88.969139099121094, 48942.33984375), (89.940650939941406, 18495.423828125), (90.948478698730469, 60825.12109375), (92.948699951171875, 21046.9765625), (94.680595397949219, 4857.81689453125), (94.943733215332031, 6512.83544921875), (97.008354187011719, 234478.6875), (97.991912841796875, 7703.9326171875), (105.93560028076172, 18132.611328125), (106.9925537109375, 305526.3125), (107.95094299316406, 49885.2734375), (108.95906066894531, 5687.2080078125), (113.96414947509766, 15559.51953125), (115.96463012695312, 152765.734375), (116.07065582275391, 6172.6962890625), (116.96219635009766, 6791.17822265625), (117.96015930175781, 72940.0234375), (123.94602203369141, 8706.9931640625), (125.00301361083984, 529865.9375), (125.96142578125, 52857.6015625), (128.95120239257812, 253359.65625), (130.00888061523438, 4929.34033203125), (133.97508239746094, 49693.38671875), (134.9730224609375, 8558.8076171875), (135.9456787109375, 146894.015625), (135.97035217285156, 21635.73828125), (139.65121459960938, 4091.160888671875), (142.54240417480469, 4773.73974609375), (146.96174621582031, 152416.359375), (148.01896667480469, 6348.3955078125), (153.95622253417969, 81841.5625), (157.09768676757812, 20998.125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VMKJWLXVLHBJNK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00190254116775,"VMKJWLXVLHBJNK-UHFFFAOYSA-N",128898,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C3F3N3",{"$nulls":3},"InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",135.00443166,"CYANURIC FLUORIDE","InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N","InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N",0,1,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,128898,"CHEBI:92694","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92694","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C3F3N3",{"$nulls":3},"InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N",{"$nulls":5},"CPD-3721",135.00443166,"CYANURIC FLUORIDE","InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N","InChI=1S/C3F3N3/c4-1-7-2(5)9-3(6)8-1","VMKJWLXVLHBJNK-UHFFFAOYSA-N",0,1,0,12664,"http://pubchem.ncbi.nlm.nih.gov/compound/12664","wikidata","CYANURIC FLUORIDE///2,4,6-Trifluoro-1,3,5-triazine///Trifluorotriazine///675-14-9///Cyanuric trifluoride///Trifluoro-s-triazine///2,4,6-Trifluoro-s-triazine///1,3,5-Triazine, 2,4,6-trifluoro-///s-Triazine, 2,4,6-trifluoro-///Trifluoro-1,3,5-triazine///2,4,6-Trifluoro-sym-triazine///s-Triazine, 2,4,6-trifluro-///HSDB 6406///VMKJWLXVLHBJNK-UHFFFAOYSA-N///EINECS 211-620-8///NSC 168386///BRN 0124237///cyanuryl fluoride///cyanuric fluoride.///2,6-Trifluoro-s-triazine///UNII-31KW4S5FBB///AC1Q4O6U///31KW4S5FBB///s-Triazine,4,6-trifluoro-///28625_ALDRICH///SCHEMBL182368///28625_FLUKA///CTK7C2789///2,6-Trifluoro-1,3,5-triazine///AC1L2033///ACT03383///WLN: T6N CN ENJ BF DF FF///ZINC1669280///1,5-Triazine, 2,4,6-trifluoro-///MFCD00014597///NSC168386///ZINC01669280///AKOS006222088///NSC-168386///RP20179///2,4,6-tris(fluoranyl)-1,3,5-triazine///AC-11696///AK113846///AM808265///AN-47183///BC203167///CJ-27077///HE000602///HE378481///KB-49154",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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'positive')","[(52.440322875976562, 1605.576171875), (53.9400634765625, 2185.129638671875), (55.932830810546875, 3085.5107421875), (55.935478210449219, 78131.765625), (56.963474273681641, 1928.6512451171875), (56.965824127197266, 28278.513671875), (57.070701599121094, 2172.07958984375), (57.935836791992188, 3323.3173828125), (59.499168395996094, 1524.916748046875), (64.4423828125, 1751.1854248046875), (70.066215515136719, 16105.205078125), (70.942779541015625, 1655.5858154296875), (70.958518981933594, 2883.486083984375), (71.930305480957031, 2796.14453125), (72.081634521484375, 11465.7880859375), (72.93804931640625, 19865.5625), (73.874336242675781, 1634.2958984375), (74.047355651855469, 1645.6534423828125), (74.931739807128906, 4191.4638671875), (74.938491821289062, 40826.03515625), (75.044357299804688, 2056.509765625), (75.936561584472656, 2141.697509765625), (76.929275512695312, 3722.830322265625), (76.93389892578125, 19019.904296875), (77.042396545410156, 2001.4317626953125), (78.99798583984375, 26625.453125), (79.039237976074219, 1840.6639404296875), (88.07647705078125, 2056.8359375), (88.9691162109375, 15484.078125), (89.940597534179688, 3749.447998046875), (89.987556457519531, 1795.239990234375), (90.948501586914062, 18626.763671875), (91.058296203613281, 7356.212890625), (92.057449340820312, 4108.90966796875), (92.948966979980469, 23732.818359375), (93.05499267578125, 7250.76025390625), (93.946601867675781, 1715.7945556640625), (94.944305419921875, 2991.8623046875), (95.034217834472656, 2045.490234375), (97.008392333984375, 112049.03125), (97.923110961914062, 2015.982421875), (97.992172241210938, 2630.02783203125), (102.09162139892578, 1969.9407958984375), (105.93521118164062, 3465.628173828125), (106.99265289306641, 134623.1875), (107.95117950439453, 12677.8017578125), (108.56224060058594, 1962.6826171875), (108.95917510986328, 3468.783935546875), (112.07650756835938, 2260.460205078125), (113.10843658447266, 2587.310302734375), (113.96437835693359, 3456.841552734375), (115.96467590332031, 116159.890625), (116.00246429443359, 3202.865478515625), (116.0714111328125, 4721.09130859375), (116.96207427978516, 7574.171875), (116.96893310546875, 2522.463134765625), (117.96012115478516, 58349.53125), (120.02483367919922, 2866.966552734375), (125.00305938720703, 288523.5625), (125.96172332763672, 17082.169921875), (126.95596313476562, 3330.786865234375), (128.9512939453125, 68698.171875), (130.00860595703125, 8231.771484375), (133.97528076171875, 34289.28125), (134.97299194335938, 4686.2158203125), (135.94575500488281, 39517.265625), (135.97038269042969, 15970.728515625), (140.07160949707031, 2123.313232421875), (143.01333618164062, 2011.526611328125), (146.96183776855469, 47821.8984375), (148.018798828125, 11337.08203125), (153.95645141601562, 24532.6640625), (156.99166870117188, 2242.65869140625), (157.09735107421875, 20946.572265625), (157.122314453125, 7051.60498046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NZTXPNNZHAACBT-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000530988086333,"d":"5.31E-04"},"NZTXPNNZHAACBT-UHFFFAOYSA-N",177680,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C4H12As+",{"$nulls":3},"InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",135.014948304,"Untitled","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",0,0,1,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,177680,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","No description","C4H12As+",{"$nulls":3},"InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",135.014948304,"Untitled","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",0,0,1,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,1.8174013,8994651,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.940036773681641, 14952.6318359375), (54.948047637939453, 21703.21875), (55.935447692871094, 488035.46875), (55.946250915527344, 20559.15234375), (56.965507507324219, 2414.257568359375), (58.066135406494141, 4729.36572265625), (61.308097839355469, 2894.966552734375), (70.06591796875, 14167.3291015625), (70.942733764648438, 39154.60546875), (70.95855712890625, 11923.0390625), (71.930229187011719, 49827.51953125), (72.938034057617188, 189822.90625), (78.997909545898438, 30707.82421875), (79.259628295898438, 2644.106201171875), (80.301200866699219, 3090.481201171875), (88.953330993652344, 30076.962890625), (88.969314575195312, 33184.390625), (89.940597534179688, 42283.89453125), (90.948448181152344, 120454.671875), (93.394821166992188, 3330.334716796875), (96.826812744140625, 2727.416259765625), (96.972488403320312, 4956.51806640625), (97.008369445800781, 109035.125), (97.14556884765625, 2613.927001953125), (99.935966491699219, 6085.2265625), (103.94364166259766, 2605.010498046875), (105.93533325195312, 22466.10546875), (106.01396942138672, 2872.01416015625), (106.98027038574219, 3203.97314453125), (106.99261474609375, 43171.28125), (107.95107269287109, 60858.92578125), (108.958740234375, 15891.8193359375), (111.96920013427734, 36589.828125), (112.96730041503906, 25772.513671875), (113.96430969238281, 15654.0576171875), (117.94632720947266, 17869.107421875), (123.94602203369141, 14396.3759765625), (123.96653747558594, 2948.78515625), (125.00290679931641, 95759.5234375), (125.96161651611328, 72106.21875), (128.95127868652344, 180444.046875), (129.9793701171875, 18402.990234375), (130.06588745117188, 3129.54638671875), (130.97763061523438, 3908.03857421875), (131.97444152832031, 4687.84130859375), (135.94590759277344, 104386.5390625), (135.95600891113281, 8985.541015625), (146.96174621582031, 126383.2734375), (146.98042297363281, 4355.8173828125), (153.95625305175781, 69064.375), (157.08377075195312, 4410.486328125), (157.09761047363281, 3448.6416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CZGCEKJOLUNIFY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000647839159003,"CZGCEKJOLUNIFY-UHFFFAOYSA-N",19775,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H4ClNO2",{"$nulls":3},"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",156.993056048,"4-Chloronitrobenzene","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N",0,1,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,19775,"CHEBI:34399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34399","An organic thiophosphate that is the S-phospho derivative of cysteamine.///An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.","C6H4ClNO2",{"$nulls":3},"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N",null,"C14456","http://www.genome.jp/dbget-bin/www_bget?C14456",null,null,"CPD-9154",156.993056048,"4-Chloronitrobenzene","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","CZGCEKJOLUNIFY-UHFFFAOYSA-N",0,1,0,7474,"http://pubchem.ncbi.nlm.nih.gov/compound/7474","chebi///wikidata///metacyc","4-Chloronitrobenzene///1-CHLORO-4-NITROBENZENE///100-00-5///p-Chloronitrobenzene///p-Nitrochlorobenzene///Benzene, 1-chloro-4-nitro-///4-Nitrochlorobenzene///4-Chloro-1-nitrobenzene///PNCB///p-Nitrophenyl chloride///1-Nitro-4-chlorobenzene///4-Nitro-1-chlorobenzene///p-Nitrochlorobenzol///p-Nitroclorobenzene///p-Nitrochloorbenzeen///1-Chlor-4-nitrobenzol///1-Cloro-4-nitrobenzene///1-Chloor-4-nitrobenzeen///NSC 9792///1-Chloro-4-nitro benzene///1-Chloro-4-nitro-benzene///p-Nitrochloorbenzeen [Dutch]///p-Nitrochlorobenzol [German]///CCRIS 142///p-Nitroclorobenzene [Italian]///CHEBI:34399///HSDB 1666///1-Chlor-4-nitrobenzol [German]///1-Chloor-4-nitrobenzeen [Dutch]///CZGCEKJOLUNIFY-UHFFFAOYSA-N///1-Cloro-4-nitrobenzene [Italian]///EINECS 202-809-6///AI3-15387///DSSTox_CID_281///DSSTox_RID_75484///DSSTox_GSID_20281///CAS-100-00-5///Benzene-1,2,4,5-d4, 3-chloro-6-nitro-///parachloronitrobenzene///p-chloro nitrobenzene///p-chloro-nitrobenzene///PNCBO///p-Nitrochloro benzene///4-chloro-nitrobenzene///4-chloronitro benzene///para-chloronitrobenzene///Nitrochlorobenzene, p-///P-Nitro chloro benzene///1,4-Chloronitrobenzene///Nitrochlorobenzene, para///AC1L1OUD///1 Chloro-4-nitrobenzene///WLN: WNR DG///AC1Q5AT5///ACMC-1BP17///UNII-CVL66U249D///SCHEMBL29242///C59122_ALDRICH///ghl.PD_Mitscher_leg0.919///KSC492E6N///MLS001055334///UN 1578 (Salt/Mix)///BIDD:ER0244///CHEMBL56970///45925_RIEDEL///Chloronitrobenzene, para, solid///CVL66U249D///SCHEMBL13815839///45925_FLUKA///CTK3J2266///NSC9792///p-chloronitrobenzene radical anion///BENZENE,1-CHLORO,4-NITRO///BB_SC-7099///HMS3039H08///p-Nitrochlorobenzene radical anion;///4-chloronitrobenzene anion radical;///4-chloronitrobenzene radical anion;///NSC-9792///ZINC3860273///Tox21_202291///Tox21_300033///ANW-14125///AR-1K9767///BBL013182///EBD932404///LS-291///STL163961///ZINC03860273///1-chloro-4-nitrobenzene radical anion///AKOS000119953///LS10621///MCULE-9531704416///NE10480///RP22133///TRA0056014///1-chloro-4-nitrobenzene radical anion;///NCGC00090707-01///NCGC00090707-02///NCGC00090707-03///NCGC00090707-04///NCGC00253995-01///NCGC00259840-01///AJ-45977///AK114185///BP-13397///CJ-10850///I478///KB-47977///OR001639///OR113187///OR192037///SC-27991///SMR000674577///AB1002242///DB-038035///ST2415306///C14456///AR-360/40217802///3B4-0193///Chloronitrobenzene, para, solid [UN1578] [Poison]///I01-6704///Chloronitrobenzene, para, solid [UN1578]  [Poison]///F0001-0006///para-NITROCHLOROBENZENE (1-CHLORO-4-NITROBENZENE)///UNII-846GSP547V component CZGCEKJOLUNIFY-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
[158,3.9994856,7122448.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.149669647216797, 2582.404541015625), (53.899604797363281, 2469.987060546875), (53.93988037109375, 4632.109375), (55.935482025146484, 306762.9375), (56.965847015380859, 44854.8359375), (57.935653686523438, 4253.34619140625), (58.066139221191406, 4150.0576171875), (59.266666412353516, 2928.50830078125), 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(115.96460723876953, 87019.8828125), (117.96023559570312, 51807.1796875), (118.96794891357422, 3398.788330078125), (123.94584655761719, 12915.5673828125), (125.00305938720703, 321064.78125), (125.96134948730469, 43367.83984375), (128.9512939453125, 100662.6875), (130.06556701660156, 4070.75341796875), (130.43572998046875, 2846.846923828125), (133.97509765625, 33033.9765625), (134.9720458984375, 6618.02587890625), (135.94575500488281, 58719.86328125), (135.97024536132812, 13188.130859375), (142.80516052246094, 3465.99755859375), (146.9617919921875, 78980.4453125), (148.01875305175781, 4125.85693359375), (153.95632934570312, 38700.48828125), (157.09825134277344, 5503.42431640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BFCFYVKQTRLZHA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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chloronitro-///Nitrochlorobenzene///Altitran///1-Nitro-2-chlorobenzene///Mononitrochlorobenzene///Chloro-o-nitrobenzene///NSC 36934///CCRIS 141///25167-93-5///CHEBI:34270///HSDB 1322///BFCFYVKQTRLZHA-UHFFFAOYSA-N///EINECS 201-854-9///EINECS 246-695-6///Benzene, chloronitro- (mixed isomers)///AI3-15385///AC-907/25014094///o-chloro-nitrobenzene///2-chloro nitrobenzene///2-chloro-nitrobenzene///2-nitro chlorobenzene///2-nitro-chlorobenzene///Nitrochlorobenzene, o-///O-Nitro chloro benzene///PubChem18481///monochloromononitrobenzene///Mononitromonochlorobenzene///4-chloro-3-nitrobenzene///AC1L1NNG///2-Nitro-1-chlorobenzene///DSSTox_CID_280///Nitrochlorobenzene, liquid///WLN: WNR BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,8330,"CHEBI:34270","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34270",null,"C6H4ClNO2","HMDB59880","http://www.hmdb.ca/metabolites/HMDB59880",null,"InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H","BFCFYVKQTRLZHA-UHFFFAOYSA-N",null,"C14407","http://www.genome.jp/dbget-bin/www_bget?C14407",{"$nulls":3},156.993056048,"2-Chloronitrobenzene","InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H","BFCFYVKQTRLZHA-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H","BFCFYVKQTRLZHA-UHFFFAOYSA-N",0,1,0,6945,"http://pubchem.ncbi.nlm.nih.gov/compound/6945","chebi///wikidata","2-Chloronitrobenzene///1-CHLORO-2-NITROBENZENE///88-73-3///o-Chloronitrobenzene///2-Nitrochlorobenzene///Chloronitrobenzene///o-Nitrochlorobenzene///Benzene, 1-chloro-2-nitro-///2-Chloro-1-nitrobenzene///ONCB///Benzene, 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BG///1-Chloro-2-nitro-benzene///UNII-D1YI9R2K8O///AC1Q5AV4///2-CNB///ACMC-1BM38///D1YI9R2K8O///DSSTox_RID_75483///DSSTox_GSID_20280///SCHEMBL78743///ghl.PD_Mitscher_leg0.936///KSC203S8J///MLS001055388///BIDD:ER0655///CHEMBL53330///185760_ALDRICH///45926_RIEDEL///25460_FLUKA///45926_FLUKA///CTK1A3984///HMS3039K15///ZINC331636///NSC36934///Tox21_200791///ANW-39150///AR-1I2076///NSC-36934///STL283954///ZINC00331636///AKOS000118963///AM87358///LS-1883///MCULE-5325741920///RP22135///TRA0010661///CAS-88-73-3///NCGC00090715-01///NCGC00090715-02///NCGC00090715-03///NCGC00258345-01///2-Chloronitrobenzene;2-Nitrochlorobenzene///AJ-19438///AK124415///AN-42443///BC203433///KB-87879///LS-29508///OR012040///OR113125///SC-18125///SMR000677934///ZB010566///AB1003135///DB-057100///TC-063803///ST24037930///C14407///I01-6705///F1908-0107///UNII-846GSP547V component BFCFYVKQTRLZHA-UHFFFAOYSA-N///InChI=1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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(115.96460723876953, 87019.8828125), (117.96023559570312, 51807.1796875), (118.96794891357422, 3398.788330078125), (123.94584655761719, 12915.5673828125), (125.00305938720703, 321064.78125), (125.96134948730469, 43367.83984375), (128.9512939453125, 100662.6875), (130.06556701660156, 4070.75341796875), (130.43572998046875, 2846.846923828125), (133.97509765625, 33033.9765625), (134.9720458984375, 6618.02587890625), (135.94575500488281, 58719.86328125), (135.97024536132812, 13188.130859375), (142.80516052246094, 3465.99755859375), (146.9617919921875, 78980.4453125), (148.01875305175781, 4125.85693359375), (153.95632934570312, 38700.48828125), (157.09825134277344, 5503.42431640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NZTXPNNZHAACBT-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000509853222044,"d":"5.10E-04"},"NZTXPNNZHAACBT-UHFFFAOYSA-N",177680,"CHEBI:19336","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19336","No description","C4H12As+",{"$nulls":3},"InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",null,"C16401","http://www.genome.jp/dbget-bin/www_bget?C16401",{"$nulls":3},135.014948304,"Untitled","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",0,0,1,66606,"http://pubchem.ncbi.nlm.nih.gov/compound/66606","chebi","2-Methylphloroglucinol///2,4,6-Trihydroxytoluene///2-methylbenzene-1,3,5-triol///1,3,5-Benzenetriol, 2-methyl-///88-03-9///Toluene-2,4,6-triol///Phloroglucinol, methyl-///2-Methyl-1,3,5-benzenetriol///BPHYZRNTQNPLFI-UHFFFAOYSA-N///Toluene-2,6-triol///2,6-Trihydroxytoluene///ST091540///1,5-Benzenetriol, 2-methyl-///Aspidinol A///O-Methylphloroglucinol///2,4,6-Toluenetriol///AC1L25QT///AC1Q2G6J///NCIOpen2_000591///SCHEMBL63113///3,5-dihydroxy-4-methylphenol///1,3,5-Benzenetriol,2-methyl-///CHEBI:19336///CTK5F9293///2-Methyl-1,3,5-benzenetriol #///ZINC394377///NSC72168///ZERO/006156///EINECS 201-792-2///7879AF///NSC-72168///NSC112934///SBB013895///STK664282///ZINC00394377///AKOS003389582///MCULE-5568303702///NE43303///NSC-112934///AK222687///OR012510///OR120384///ZB012362///AI3-15974///TL8001803///FT-0620575///C16401",null,177680,"CHEBI:19336","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19336","No description","C4H12As+",{"$nulls":3},"InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",null,"C16401","http://www.genome.jp/dbget-bin/www_bget?C16401",{"$nulls":3},135.014948304,"Untitled","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N","InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1","NZTXPNNZHAACBT-UHFFFAOYSA-N",0,0,1,66606,"http://pubchem.ncbi.nlm.nih.gov/compound/66606","chebi","2-Methylphloroglucinol///2,4,6-Trihydroxytoluene///2-methylbenzene-1,3,5-triol///1,3,5-Benzenetriol, 2-methyl-///88-03-9///Toluene-2,4,6-triol///Phloroglucinol, methyl-///2-Methyl-1,3,5-benzenetriol///BPHYZRNTQNPLFI-UHFFFAOYSA-N///Toluene-2,6-triol///2,6-Trihydroxytoluene///ST091540///1,5-Benzenetriol, 2-methyl-///Aspidinol A///O-Methylphloroglucinol///2,4,6-Toluenetriol///AC1L25QT///AC1Q2G6J///NCIOpen2_000591///SCHEMBL63113///3,5-dihydroxy-4-methylphenol///1,3,5-Benzenetriol,2-methyl-///CHEBI:19336///CTK5F9293///2-Methyl-1,3,5-benzenetriol 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(73.945884704589844, 24388.1171875), (74.938430786132812, 244735.640625), (75.936103820800781, 29506.498046875), (76.933883666992188, 168926.609375), (78.997871398925781, 200661.390625), (82.7301025390625, 12910.919921875), (88.969169616699219, 92312.015625), (89.940711975097656, 136757.921875), (90.94842529296875, 255003.625), (92.948699951171875, 54711.36328125), (97.008285522460938, 559241.875), (105.93535614013672, 55378.19140625), (106.99260711669922, 218854.046875), (107.95121002197266, 163499.40625), (108.95879364013672, 19399.396484375), (113.96405029296875, 75733.0234375), (115.96458435058594, 128007.59375), (117.95980072021484, 132277.640625), (120.02470397949219, 19389.912109375), (123.946044921875, 27694.009765625), (125.00297546386719, 562408.625), (125.96147918701172, 180624.484375), (128.95118713378906, 537835.125), (131.97477722167969, 21216.55859375), (133.97517395019531, 54037.10546875), (135.9456787109375, 260008.484375), (135.97048950195312, 19834.58984375), (139.37333679199219, 14021.837890625), (146.96165466308594, 275760.59375), (150.98544311523438, 14520.1669921875), (153.95610046386719, 128405.140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KMAQZIILEGKYQZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00113834641753,"KMAQZIILEGKYQZ-UHFFFAOYSA-N",62374,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C6H4ClNO2","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},156.993056048,"1-Chloro-3-nitrobenzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",0,1,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,62374,"CHEBI:82420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82420","An N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group.","C6H4ClNO2","HMDB00959","http://www.hmdb.ca/metabolites/HMDB00959",null,"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",null,"C19364","http://www.genome.jp/dbget-bin/www_bget?C19364",{"$nulls":3},156.993056048,"1-Chloro-3-nitrobenzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N",0,1,0,8489,"http://pubchem.ncbi.nlm.nih.gov/compound/8489","chebi","1-Chloro-3-nitrobenzene///121-73-3///m-Chloronitrobenzene///3-Chloronitrobenzene///3-Nitrochlorobenzene///m-Nitrochlorobenzene///BENZENE, 1-CHLORO-3-NITRO-///Chloro-m-nitrobenzene///3-Chloro-1-nitrobenzene///Metachloronitrobenzene///1-Chloro-3-nitro-benzene///1-Chloronitrobenzene///NSC 5502///1-Nitro-3-chlorobenzene///CCRIS 3094///CHEBI:82420///HSDB 1323///KMAQZIILEGKYQZ-UHFFFAOYSA-N///EINECS 204-496-1///AI3-15386///DSSTox_CID_1971///DSSTox_RID_76434///DSSTox_GSID_21971///CAS-121-73-3///3-chloro-nitro-benzene///ACMC-209aey///AC1Q5APH///Nitrochlorobenzene, meta-///WLN: WNR CG///UNII-8XSA3GF8O1///AC1L1R3V///8XSA3GF8O1///ghl.PD_Mitscher_leg0.940///KSC490M5T///SCHEMBL249999///218758_ALDRICH///45957_RIEDEL///CHEMBL166812///25480_FLUKA///45957_FLUKA///CTK3J0659///NSC5502///LTBB002345///NSC-5502///ZINC1686983///Tox21_201330///Tox21_302825///ANW-17768///AR-1J6798///LS-653///MFCD00007202///ZINC01686983///AKOS000120747///Chloronitrobenzenes meta or para, solid///CS20664///MCULE-3444165814///MP-2187///RP22134///TRA0061725///NCGC00091171-01///NCGC00091171-02///NCGC00256340-01///NCGC00258882-01///AJ-29867///AK116919///AN-43404///CJ-06385///CJ-27872///KB-78288///OR034392///ST2408748///TL8000580///TR-032512///C19364///3B4-1310///S01-0564///Chloronitrobenzenes meta or para, solid [UN1578] [Poison]///UNII-846GSP547V component KMAQZIILEGKYQZ-UHFFFAOYSA-N///Chloronitrobenzenes meta or para, solid [UN1578]  [Poison]///InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4",null,3322,"WT","WaterND",-900003.402599,306514.016375,-2.93625529182,0.0260741960108,"158.0814@1.44",0.174652029932,1.44]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,3010,"WT","WaterND",-869798.61142,297359.976581,-2.92506954508,0.0264561913217,"158.0813@1.53",0.176055288444,1.53]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
[158,3.6567555,7526846.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.940166473388672, 6831.71533203125), (54.1240234375, 3740.81396484375), (55.935462951660156, 333101.125), (56.965950012207031, 50722.82421875), (58.105667114257812, 4379.21923828125), (60.987453460693359, 10765.7568359375), (62.3363037109375, 4071.931640625), (70.066108703613281, 245109.015625), (70.958869934082031, 8123.259765625), (71.069343566894531, 18593.814453125), (71.930252075195312, 32476.609375), (72.938064575195312, 127761.125), (74.931999206542969, 5493.6865234375), (74.938407897949219, 117825.9609375), (75.936187744140625, 10179.70703125), (76.933967590332031, 64320.8046875), (78.99798583984375, 106040.625), (88.969390869140625, 20917.142578125), (89.940536499023438, 24099.4375), (90.948440551757812, 67035.1484375), (92.948745727539062, 28425.658203125), (93.946662902832031, 5713.4072265625), (94.944290161132812, 9218.34375), (97.008354187011719, 407328.5625), (105.93531036376953, 15801.119140625), (106.99263000488281, 168890.1875), (107.95107269287109, 44356.875), (108.958984375, 8799.09375), (109.51535034179688, 4363.85595703125), (113.96434020996094, 6194.91552734375), (115.96468353271484, 96039.6640625), (116.07115173339844, 48062.34765625), (116.97274017333984, 5827.6298828125), (117.96022033691406, 44215.09765625), (120.02482604980469, 6793.6123046875), (123.94612884521484, 5316.3056640625), (125.0030517578125, 342538.9375), (125.96153259277344, 30572.25390625), (128.95126342773438, 95073.875), (130.00839233398438, 4124.7490234375), (131.97453308105469, 4344.94921875), (133.97526550292969, 23488.275390625), (135.94584655761719, 62209.99609375), (135.96977233886719, 6546.193359375), (146.96176147460938, 79312.8984375), (150.33818054199219, 4635.87109375), (153.95640563964844, 46662.671875), (157.09765625, 104028.4609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DNYXWUAVBSJWPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.16627627908E-3,"DNYXWUAVBSJWPR-UHFFFAOYSA-N",23723,null,null,"No description","C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,23723,null,null,"No description","C6H5O3S",{"$nulls":3},"InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",{"$nulls":5},"CPD-5401///CPD0-1309",156.99594002,"p-chloromercuriphenylsulfonate///4-mercuriphenylsulfonate","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N","InChI=1S/C6H5O3S/c7-10(8,9)6-4-2-1-3-5-6/h2-5H,(H,7,8,9)","DNYXWUAVBSJWPR-UHFFFAOYSA-N",1,1,0,"5460705///25202562","http://pubchem.ncbi.nlm.nih.gov/compound/5460705///http://pubchem.ncbi.nlm.nih.gov/compound/25202562","metacyc","4-mercuriphenylsulfonate///PMBS///p-mercuribenzenesulfonic acid///(4-sulfophenyl)mercury///p-chloromercuriphenylsulfonate///p-chloromercuriphenyl sulphonate///p-chloromercuriphenyl sulphonic acid///p-CMPSA///p-chloromercuriphenylsulphonate///PCMBS///4-chloromercuribenzenesulfonate///p-chloromercuribenzenesulfonate",null,1687,"WT","WaterND",-1823162.43223,641117.543643,-2.84372569478,0.0294227521439,"158.0813@2.21",0.185809616492,2.21]
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The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,49917,"CHEBI:45993","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45993","An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.","C7H5NS","HMDB32930","http://www.hmdb.ca/metabolites/HMDB32930",null,"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",{"$nulls":6},135.01427016,"BENZOTHIAZOLE","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N","InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","IOJUPLGTWVMSFF-UHFFFAOYSA-N",0,1,0,7222,"http://pubchem.ncbi.nlm.nih.gov/compound/7222","chebi///wikidata///hmdb","BENZOTHIAZOLE///BENZO[D]THIAZOLE///95-16-9///1,3-Benzothiazole///Benzosulfonazole///1-Thia-3-azaindene///benzothiazol///Vangard BT///benzthiazole///USAF EK-4812///CHEBI:45993///FEMA Number 3256///O-2857///UNII-G5BW2593EP///FEMA No. 3256///CCRIS 7893///HSDB 2796///IOJUPLGTWVMSFF-UHFFFAOYSA-N///NSC 8040///EINECS 202-396-2///MFCD00005775///BRN 0109468///AI3-05742///DSSTox_CID_4586///DSSTox_RID_77458///DSSTox_GSID_24586///AC-907/25014160///CAS-95-16-9///128366-28-9///benzo[d]thiazol///ZINC00019726///1,3-Benzothiazole #///ACMC-209rv5///Epitope ID:138946///AC1L1OA4///SCHEMBL8430///WLN: T56 BN DSJ///KSC486M5N///MLS001050134///W325600_ALDRICH///101338_ALDRICH///CHEMBL510309///G5BW2593EP///SCHEMBL9304593///Jsp004380///12797_FLUKA///CTK3I6656///ZINC19726///NSC8040///NSC-8040///Tox21_201853///Tox21_303232///ANW-40383///BDBM50444460///SBB058513///STL268890///AKOS000120178///AC-3297///CS10992///LS-1973///MCULE-5257468117///MP-2108///RP20214///TRA0008463///NCGC00091399-01///NCGC00091399-02///NCGC00257070-01///NCGC00259402-01///AJ-08402///AK-72791///AK105881///AN-13114///BR-72791///CJ-00148///HE020667///HE419098///KB-47702///SC-18067///SMR001216577///ZB000761///DB-057562///ST2412661///TL8005981///TR-029662///B0092///FT-0622731///FT-0660763///FT-0689534///ST51023425///W9729///11895-EP2269978A2///11895-EP2269985A2///11895-EP2269991A2///11895-EP2270010A1///11895-EP2270113A1///11895-EP2270505A1///11895-EP2272828A1///11895-EP2272832A1///11895-EP2272935A1///11895-EP2272972A1///11895-EP2272973A1///11895-EP2275105A1///11895-EP2275409A1///11895-EP2275411A2///11895-EP2276085A1///11895-EP2277858A1///11895-EP2277869A1///11895-EP2277872A1///11895-EP2280000A1///11895-EP2281563A1///11895-EP2281818A1///11895-EP2281824A1///11895-EP2284150A2///11895-EP2284151A2///11895-EP2284152A2///11895-EP2284153A2///11895-EP2284155A2///11895-EP2284156A2///11895-EP2284157A1///11895-EP2284164A2///11895-EP2284920A1///11895-EP2287140A2///11895-EP2287148A2///11895-EP2287150A2///11895-EP2287165A2///11895-EP2287166A2///11895-EP2289871A1///11895-EP2289876A1///11895-EP2292586A2///11895-EP2292590A2///11895-EP2292592A1///11895-EP2292593A2///11895-EP2292611A1///11895-EP2292620A2///11895-EP2292630A1///11895-EP2295419A2///11895-EP2295421A1///11895-EP2295433A2///11895-EP2298732A1///11895-EP2298767A1///11895-EP2298828A1///11895-EP2301534A1///11895-EP2301912A2///11895-EP2301913A1///11895-EP2301914A1///11895-EP2301916A2///11895-EP2301923A1///11895-EP2301983A1///11895-EP2302003A1///11895-EP2305219A1///11895-EP2305637A2///11895-EP2305642A2///11895-EP2305643A1///11895-EP2305651A1///11895-EP2305652A2///11895-EP2305662A1///11895-EP2305675A1///11895-EP2305695A2///11895-EP2305696A2///11895-EP2305697A2///11895-EP2305698A2///11895-EP2308510A1///11895-EP2308562A2///11895-EP2308832A1///11895-EP2308840A1///11895-EP2308849A1///11895-EP2308850A1///11895-EP2308854A1///11895-EP2308863A1///11895-EP2311451A1///11895-EP2311796A1///11895-EP2311797A1///11895-EP2311798A1///11895-EP2311799A1///11895-EP2311842A2///11895-EP2314575A1///11895-EP2314582A1///11895-EP2314587A1///11895-EP2315303A1///11895-EP2316450A1///11895-EP2316459A1///11895-EP2371810A1///11895-EP2371811A2///11895-EP2371812A1///11895-EP2372804A1///11895-EP2378585A1///29076-EP2272517A1///29076-EP2277868A1///29076-EP2277869A1///29076-EP2277870A1///29076-EP2281815A1///29076-EP2305250A1///29076-EP2305640A2///29076-EP2305671A1///29076-EP2305675A1///29076-EP2305769A2///29076-EP2311826A2///29076-EP2311842A2///62566-EP2308812A2///87422-EP2270018A1///87422-EP2298780A1///87422-EP2305689A1///4-27-00-01069 (Beilstein Handbook Reference)///I01-0420///Q-100900///T7101767///F0001-2268///InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5///BOT",null,1945,"WT","WaterND",-78789.1923333,31093.7385253,-2.53392470864,0.0444436710409,"157.9886@10.40",0.226985026216,10.4]
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bearing a methyl group at C-4.","C10H12O",{"$nulls":3},"InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","PATYHUUYADUHQS-UHFFFAOYSA-N",{"$nulls":6},148.088815004,"4'-Methylpropiophenone","InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","PATYHUUYADUHQS-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","PATYHUUYADUHQS-UHFFFAOYSA-N",0,1,0,21429,"http://pubchem.ncbi.nlm.nih.gov/compound/21429","chebi","4'-Methylpropiophenone///5337-93-9///1-(p-tolyl)propan-1-one///p-Methylpropiophenone///4-Methylpropiophenone///1-(4-methylphenyl)propan-1-one///p-Tolyl ethyl ketone///1-p-tolylpropan-1-one///1-Propanone, 1-(4-methylphenyl)-///PATYHUUYADUHQS-UHFFFAOYSA-N///1-Propanone,1-(4-methylphenyl)-///NSC852///p-methyl propiophenone///PubChem20971///AC1Q2RMU///1-p-Tolyl-propan-1-one///ACMC-209l6q///AC1L2IB4///Propiophenone, 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An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration.///An imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration.///A doubly-charged organic cation obtained by protonation of imetit.","C6H10N4S",{"$nulls":3},"InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N",null,"C17931","http://www.genome.jp/dbget-bin/www_bget?C17931",{"$nulls":3},170.06261732,"imetit","InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N","InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N",0,1,0,3692,"http://pubchem.ncbi.nlm.nih.gov/compound/3692","chebi///wikidata","imetit///S-(2-(4-Imidazolyl)ethyl)isothiourea///2-(1H-Imidazol-4-yl)ethyl carbamimidothioate///CHEMBL19439///CHEBI:64156///102203-18-9///Carbamimidothioic acid,2-(1H-imidazol-5-yl)ethyl ester///Carbamimidothioic acid, 2-(1H-imidazol-4-yl)ethyl ester///2-(1h-imidazol-5-yl)ethyl carbamimidothioate///2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide///C6H10N4S///Tocris-0729///Lopac-I-135///AC1Q7DRW///ACMC-20m57g///UNII-677MJ4VPZC///AC1L1GI2///677MJ4VPZC///Lopac0_000645///SCHEMBL114670///GTPL1250///BDBM22911///CTK4A0786///ZINC5425255///AR-1C6148///DNC000789///AKOS006273468///CCG-204732///NCGC00015536-01///NCGC00015536-02///NCGC00015536-03///NCGC00015536-04///NCGC00015536-05///NCGC00024754-01///NCGC00024754-02///NCGC00024754-03///HE036556///HE290321///LS-171808///C17931///L000309///{[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide",null,92802,"CHEBI:64156///CHEBI:64157///CHEBI:64151","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64156///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64157///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64151","A hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration.///An imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration.///A doubly-charged organic cation obtained by protonation of imetit.","C6H10N4S",{"$nulls":3},"InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N",null,"C17931","http://www.genome.jp/dbget-bin/www_bget?C17931",{"$nulls":3},170.06261732,"imetit","InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N","InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)","PEHSVUKQDJULKE-UHFFFAOYSA-N",0,1,0,3692,"http://pubchem.ncbi.nlm.nih.gov/compound/3692","chebi///wikidata","imetit///S-(2-(4-Imidazolyl)ethyl)isothiourea///2-(1H-Imidazol-4-yl)ethyl carbamimidothioate///CHEMBL19439///CHEBI:64156///102203-18-9///Carbamimidothioic acid,2-(1H-imidazol-5-yl)ethyl ester///Carbamimidothioic acid, 2-(1H-imidazol-4-yl)ethyl ester///2-(1h-imidazol-5-yl)ethyl carbamimidothioate///2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide///C6H10N4S///Tocris-0729///Lopac-I-135///AC1Q7DRW///ACMC-20m57g///UNII-677MJ4VPZC///AC1L1GI2///677MJ4VPZC///Lopac0_000645///SCHEMBL114670///GTPL1250///BDBM22911///CTK4A0786///ZINC5425255///AR-1C6148///DNC000789///AKOS006273468///CCG-204732///NCGC00015536-01///NCGC00015536-02///NCGC00015536-03///NCGC00015536-04///NCGC00015536-05///NCGC00024754-01///NCGC00024754-02///NCGC00024754-03///HE036556///HE290321///LS-171808///C17931///L000309///{[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide",null,7227,"WT","WaterND",398571.2926,162012.384288,2.46012855345,0.0491109030378,"171.0654@3.01",0.237176120522,3.01]
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(102.97080993652344, 2283.867919921875), (107.08595275878906, 2428.09033203125), (107.95085144042969, 45542.9375), (109.10082244873047, 2002.3355712890625), (111.00797271728516, 4413.50390625), (111.04448699951172, 299324.9375), (111.98458099365234, 1936.062744140625), (112.04741668701172, 9350.404296875), (113.96385192871094, 2011.780517578125), (116.31260681152344, 1916.8497314453125), (117.18338775634766, 1820.18701171875), (121.02867126464844, 4372.87890625), (121.03997802734375, 11167.265625), (125.96124267578125, 52022.88671875), (128.02293395996094, 4069.282958984375), (128.95114135742188, 22317.705078125), (128.97126770019531, 2532.433349609375), (129.97904968261719, 2072.001220703125), (130.00740051269531, 6658.1181640625), (130.96662902832031, 90985.328125), (136.0447998046875, 2197.541748046875), (139.00291442871094, 12438.0859375), (139.03909301757812, 705949.25), (139.531005859375, 2887.63232421875), (139.78421020507812, 1901.766845703125), (140.04226684570312, 27340.30078125), (141.97042846679688, 3228.923828125), (142.05764770507812, 2208.011962890625), (146.96200561523438, 15546.5771484375), (146.98175048828125, 3768.008056640625), (148.01882934570312, 13236.4833984375), (148.97712707519531, 236975.453125), (155.03395080566406, 2915.830078125), (155.05799865722656, 2331.511474609375), (170.05718994140625, 7991.8232421875), (170.09686279296875, 24026.11328125), (170.97341918945312, 3155.296875), (171.02899169921875, 4452.0546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VOUGEZYPVGAPBB-XQRVVYSFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.806509031982,"VOUGEZYPVGAPBB-XQRVVYSFSA-N",129492,{"$nulls":3},"C8H10O4",{"$nulls":3},"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-","VOUGEZYPVGAPBB-XQRVVYSFSA-N",{"$nulls":6},170.0579088,"penicillic acid","InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)","VOUGEZYPVGAPBB-UHFFFAOYSA-N","InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-","VOUGEZYPVGAPBB-XQRVVYSFSA-N",0,1,0,1268111,"http://pubchem.ncbi.nlm.nih.gov/compound/1268111","wikidata","penicillic acid///(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid///90-65-3///Kyselina penicilova///2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-///PENICILLICACID///AC1LOQXZ///AC1Q5T6R///SCHEMBL148669///SCHEMBL8050382///BIP1005///VOUGEZYPVGAPBB-XQRVVYSFSA-N///ZINC1854717///AR-1D4562///MFCD00004365///NSC-402844///A845634///I14-60416///(2Z)-3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid #///(2Z)-3-methoxy-5-methyl-4-oxidanylidene-hexa-2,5-dienoic acid///.gamma.-Keto-.beta.-methoxy-.delta.-methylene-.delta.(sup .alpha.)-hexenoic acid",null,129492,{"$nulls":3},"C8H10O4",{"$nulls":3},"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-","VOUGEZYPVGAPBB-XQRVVYSFSA-N",{"$nulls":6},170.0579088,"penicillic acid","InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)","VOUGEZYPVGAPBB-UHFFFAOYSA-N","InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-","VOUGEZYPVGAPBB-XQRVVYSFSA-N",0,1,0,1268111,"http://pubchem.ncbi.nlm.nih.gov/compound/1268111","wikidata","penicillic acid///(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid///90-65-3///Kyselina penicilova///2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-///PENICILLICACID///AC1LOQXZ///AC1Q5T6R///SCHEMBL148669///SCHEMBL8050382///BIP1005///VOUGEZYPVGAPBB-XQRVVYSFSA-N///ZINC1854717///AR-1D4562///MFCD00004365///NSC-402844///A845634///I14-60416///(2Z)-3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid #///(2Z)-3-methoxy-5-methyl-4-oxidanylidene-hexa-2,5-dienoic acid///.gamma.-Keto-.beta.-methoxy-.delta.-methylene-.delta.(sup .alpha.)-hexenoic acid",null,7227,"WT","WaterND",398571.2926,162012.384288,2.46012855345,0.0491109030378,"171.0654@3.01",0.237176120522,3.01]
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(127.12319183349609, 135467.46875), (127.91542816162109, 1888.418701171875), (128.12643432617188, 2740.657470703125), (130.96688842773438, 3666.950927734375), (131.92973327636719, 2985.96142578125), (131.95106506347656, 17041.8203125), (132.10195922851562, 24051.349609375), (140.95164489746094, 10292.6796875), (143.97419738769531, 3648.16748046875), (148.97732543945312, 17409.212890625), (149.940185546875, 8264.8251953125), (149.96141052246094, 35107.75390625), (155.02346801757812, 1920.034423828125), (155.11790466308594, 14775.052734375), (156.10189819335938, 13119.806640625), (167.97207641601562, 11977.306640625), (172.15309143066406, 4052.457275390625), (172.97761535644531, 10987.408203125), (173.07958984375, 13923.3056640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDQMVMFTWPZPJD-MWLCHTKSSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00320360566108,"GDQMVMFTWPZPJD-MWLCHTKSSA-N",34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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0.00054857990946]",0.00420811331136,"TZSBLOZYIXZKCN-MROCENOWSA-N",119222,{"$nulls":3},"C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3/b7-5+,10-9+,11-8+","TZSBLOZYIXZKCN-MROCENOWSA-N",{"$nulls":3},"LMFA11000050","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA11000050",null,150.140850576,"4,6-Dimethyl-2E,4E,6E-nonatriene","InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3","TZSBLOZYIXZKCN-UHFFFAOYSA-N","InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3/b7-5+,10-9+,11-8+","TZSBLOZYIXZKCN-MROCENOWSA-N",0,1,0,56936063,"http://pubchem.ncbi.nlm.nih.gov/compound/56936063","lipidmaps","4,6-Dimethyl-2E,4E,6E-nonatriene///LMFA11000050",null,119222,{"$nulls":3},"C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3/b7-5+,10-9+,11-8+","TZSBLOZYIXZKCN-MROCENOWSA-N",{"$nulls":3},"LMFA11000050","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA11000050",null,150.140850576,"4,6-Dimethyl-2E,4E,6E-nonatriene","InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3","TZSBLOZYIXZKCN-UHFFFAOYSA-N","InChI=1S/C11H18/c1-5-7-10(3)9-11(4)8-6-2/h5,7-9H,6H2,1-4H3/b7-5+,10-9+,11-8+","TZSBLOZYIXZKCN-MROCENOWSA-N",0,1,0,56936063,"http://pubchem.ncbi.nlm.nih.gov/compound/56936063","lipidmaps","4,6-Dimethyl-2E,4E,6E-nonatriene///LMFA11000050",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
[173,2.4355372,29775748,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965988159179688, 12663.0205078125), (59.061367034912109, 146188.046875), (69.070770263671875, 529087.75), (70.822898864746094, 14935.798828125), (71.061203002929688, 153907.515625), (71.929901123046875, 16619.828125), (72.937942504882812, 26990.345703125), (73.029411315917969, 57878.51171875), (73.065452575683594, 123522.2265625), (74.457611083984375, 13527.1611328125), (77.959693908691406, 15045.0859375), (78.693305969238281, 14316.107421875), (85.07647705078125, 26692.3828125), (86.097129821777344, 3130855.5), (87.100364685058594, 63056.58203125), (89.940528869628906, 32094.86328125), (90.90399169921875, 19368.576171875), (97.065254211425781, 110227.3828125), (99.003822326660156, 32329.28125), (107.95084381103516, 37750.8359375), (115.07585144042969, 109573.75), (122.01950073242188, 80269.4296875), (127.12327575683594, 864864.625), (130.96658325195312, 22392.0078125), (132.10198974609375, 217315.53125), (148.97691345214844, 95277.2109375), (149.97882080078125, 18500.58984375), (150.01441955566406, 24154.466796875), (155.11801147460938, 61733.71484375), (156.10224914550781, 84323.7890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HJJPJSXJAXAIPN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.130931296992,"HJJPJSXJAXAIPN-UHFFFAOYSA-N",41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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1-methyl-///Y-9551///I14-9506",null,125635,"CHEBI:39004","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39004",null,"C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",{"$nulls":6},150.140850576,"1-Methyladamantane","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",0,1,0,136607,"http://pubchem.ncbi.nlm.nih.gov/compound/136607","chebi","1-Methyladamantane///768-91-2///UZUCFTVAWGRMTQ-UHFFFAOYSA-N///methyladamantane///5-methyl-adamantane///PubChem8732///AC1Q2QD6///Ambap768-91-2///KSC643K4J///AC1L38W4///CHEBI:39004///CTK5E3544///UZUCFTVAWGRMTQ-DTIDVZRVSA-N///9483AE///C11H18///SBB081817///STL426848///ZINC53943972///AKOS003369039///AKOS006345764///CM-1913///EBD2212120///MCULE-4237936259///AK129935///AN-47536///CJ-20725///OR040224///PL023301///1-methyltricyclo[3.3.1.1~3,7~]decane///AB0053479///AJ-112243///DB-003018///KB-160091///Tricyclo[3.3.1.13,7]decane,1-methyl-///FT-0671901///ST50437377///A19438///Tricyclo[3.3.1.1~3,7~]decane, 1-methyl-///Y-9551///I14-9506",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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(127.123291015625, 109195.390625), (127.13256072998047, 4031.2451171875), (127.31085205078125, 2078.208984375), (127.95899963378906, 2253.62939453125), (128.95114135742188, 2304.1982421875), (130.96670532226562, 211206.71875), (131.8177490234375, 1986.8695068359375), (131.92019653320312, 3569.4736328125), (131.93008422851562, 93166.1796875), (131.95158386230469, 5130.40234375), (131.96875, 41042.6484375), (132.00387573242188, 52320.359375), (132.10231018066406, 27864.765625), (132.90322875976562, 2692.70166015625), (140.95146179199219, 12478.169921875), (146.06077575683594, 3778.221923828125), (148.97724914550781, 557832.125), (149.94064331054688, 281512.53125), (149.96128845214844, 24619.7265625), (149.97895812988281, 153254.5), (150.01437377929688, 377917.03125), (150.9417724609375, 4641.4736328125), (150.97386169433594, 12056.078125), (151.01789855957031, 5052.8125), (155.11834716796875, 11669.7685546875), (155.974853515625, 4312.916015625), (156.10223388671875, 10647.8447265625), (163.33882141113281, 2094.773681640625), (165.04237365722656, 7907.1396484375), (167.95111083984375, 21478.51953125), (167.97198486328125, 8187.7138671875), (171.99314880371094, 12921.6044921875), (172.15315246582031, 3320.745361328125), (172.9560546875, 4213.015625), (172.97804260253906, 4423.0322265625), (173.03111267089844, 2897.654541015625), (173.07847595214844, 12461.431640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IVYGSBCZNNWNCE-WDEREUQCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000186480723421,"IVYGSBCZNNWNCE-WDEREUQCSA-N",181162,null,null,"No description","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3/t10-,11+/m0/s1","IVYGSBCZNNWNCE-WDEREUQCSA-N",{"$nulls":6},150.140850576,"Untitled","InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3","IVYGSBCZNNWNCE-UHFFFAOYSA-N","InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3/t10-,11+/m0/s1","IVYGSBCZNNWNCE-WDEREUQCSA-N",0,0,0,{"$nulls":5},181162,null,null,"No description","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3/t10-,11+/m0/s1","IVYGSBCZNNWNCE-WDEREUQCSA-N",{"$nulls":6},150.140850576,"Untitled","InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3","IVYGSBCZNNWNCE-UHFFFAOYSA-N","InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3/t10-,11+/m0/s1","IVYGSBCZNNWNCE-WDEREUQCSA-N",0,0,0,{"$nulls":5},8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
[173,1.734017,41952820,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.868972778320312, 18835.537109375), (58.778671264648438, 18373.572265625), (59.061374664306641, 121664.6171875), (69.070869445800781, 538325.5625), (71.061180114746094, 91503.46875), (73.029380798339844, 24994.673828125), (73.065742492675781, 178001.4375), (86.097274780273438, 6016765.0), (87.100578308105469, 88180.3359375), (97.065521240234375, 346006.3125), (106.29444885253906, 16994.009765625), (110.83866882324219, 19529.912109375), (114.09199523925781, 36606.8828125), (115.07602691650391, 401313.4375), (119.90934753417969, 21203.484375), (127.12351989746094, 2400064.5), (128.12699890136719, 33797.28125), (131.95243835449219, 20587.912109375), (132.10238647460938, 584578.25), (155.11824035644531, 208005.359375), (156.10237121582031, 321864.28125), (160.93731689453125, 21715.861328125), (165.4771728515625, 21709.646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HUXNLKAQKLGSAF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000713588549726,"HUXNLKAQKLGSAF-UHFFFAOYSA-N",44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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[173,2.4068097,21744794,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.595817565917969, 10129.318359375), (59.061389923095703, 17721.8984375), (61.735771179199219, 10510.20703125), (69.070838928222656, 223101.5), (70.955856323242188, 11311.5009765625), (71.061309814453125, 30303.615234375), (73.029304504394531, 14464.982421875), (73.065704345703125, 75667.46875), (84.447952270507812, 10861.6611328125), (85.076866149902344, 16213.8193359375), (86.097282409667969, 2699458.25), (87.100593566894531, 57522.60546875), (89.152259826660156, 14224.505859375), (89.94073486328125, 84961.796875), (97.065544128417969, 170907.625), (106.03489685058594, 11683.5859375), (107.95126342773438, 60023.4453125), (115.07604217529297, 145444.296875), (122.01985168457031, 86199.0390625), (125.96174621582031, 28091.62109375), (127.12347412109375, 1052329.375), (128.10736083984375, 18368.064453125), (128.12742614746094, 21213.0546875), (130.96705627441406, 112942.5078125), (132.00413513183594, 24553.19140625), (132.10234069824219, 376520.40625), (133.10548400878906, 14401.3349609375), (148.97758483886719, 250431.25), (149.9407958984375, 48388.51953125), (149.97900390625, 77945.171875), (150.01461791992188, 134447.109375), (155.11798095703125, 101128.5), (156.1019287109375, 138474.640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDQMVMFTWPZPJD-MWLCHTKSSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.55242058609E-3,"GDQMVMFTWPZPJD-MWLCHTKSSA-N",34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
[173,2.0706408,36953120,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.126461029052734, 14732.2021484375), (59.061443328857422, 84292.2109375), (61.245296478271484, 17995.185546875), (67.055007934570312, 20738.123046875), (68.909652709960938, 19757.896484375), (69.070808410644531, 530260.5625), (71.061279296875, 96488.6015625), (71.243621826171875, 17700.74609375), (72.802116394042969, 15505.8916015625), (73.029205322265625, 37100.1015625), (73.06573486328125, 148965.46875), (79.178245544433594, 17956.55078125), (86.09722900390625, 5936273.0), (87.100570678710938, 130886.3203125), (97.065544128417969, 287238.3125), (115.07598876953125, 348929.375), (122.02036285400391, 21481.95703125), (122.17649078369141, 16979.755859375), (127.12342071533203, 2394486.75), (132.10231018066406, 595220.8125), (140.97053527832031, 23200.623046875), (148.97706604003906, 37231.16015625), (155.11833190917969, 273317.4375), (156.10227966308594, 347596.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HJSJELVDQOXCHO-HTQZYQBOSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0516646503372,"HJSJELVDQOXCHO-HTQZYQBOSA-N",42107,"CHEBI:8821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8821",null,"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","HJSJELVDQOXCHO-HTQZYQBOSA-N",null,"C06177","http://www.genome.jp/dbget-bin/www_bget?C06177",null,null,"CPD-13504",155.094628656,"RETRONECINE","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2","HJSJELVDQOXCHO-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","HJSJELVDQOXCHO-HTQZYQBOSA-N",0,1,0,10198,"http://pubchem.ncbi.nlm.nih.gov/compound/10198","chebi///wikidata///metacyc","RETRONECINE///Senecifolinene///Retronecin///( )-Retronecine///(+)-Retronecine///CCRIS 5776///HSDB 3567///(1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol///(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol///1H-Pyrrolizine-7-methanol, 2,3,5,7a-beta-tetrahydro-1-alpha-hydroxy-///480-85-3///AC1L1UOT///SCHEMBL673883///UNII-2P5723M6II///AC1Q59U2///CHEBI:8821///STOCK1N-17636///CTK2H1251///2P5723M6II///KST-1A5147///ZINC1996064///AR-1A1350///AKOS003672869///MCULE-7823748545///HE344948///LS-143479///C06177///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, trans-///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)-///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)- (9CI)///73466-19-0///InChI=1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s",null,42107,"CHEBI:8821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8821",null,"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","HJSJELVDQOXCHO-HTQZYQBOSA-N",null,"C06177","http://www.genome.jp/dbget-bin/www_bget?C06177",null,null,"CPD-13504",155.094628656,"RETRONECINE","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2","HJSJELVDQOXCHO-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","HJSJELVDQOXCHO-HTQZYQBOSA-N",0,1,0,10198,"http://pubchem.ncbi.nlm.nih.gov/compound/10198","chebi///wikidata///metacyc","RETRONECINE///Senecifolinene///Retronecin///( )-Retronecine///(+)-Retronecine///CCRIS 5776///HSDB 3567///(1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol///(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol///1H-Pyrrolizine-7-methanol, 2,3,5,7a-beta-tetrahydro-1-alpha-hydroxy-///480-85-3///AC1L1UOT///SCHEMBL673883///UNII-2P5723M6II///AC1Q59U2///CHEBI:8821///STOCK1N-17636///CTK2H1251///2P5723M6II///KST-1A5147///ZINC1996064///AR-1A1350///AKOS003672869///MCULE-7823748545///HE344948///LS-143479///C06177///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, trans-///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)-///1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)- (9CI)///73466-19-0///InChI=1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s",null,9,"WT","WaterND",-878508130.947,350120033.288,-2.50916270828,0.0459552207291,"173.1287@2.26",0.229181813108,2.26]
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An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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[173,1.4314155,38070760,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.638496398925781, 15828.779296875), (52.589267730712891, 16560.34765625), (53.906383514404297, 14515.146484375), (57.087562561035156, 15176.6162109375), (59.050342559814453, 22238.27734375), (59.061374664306641, 360977.625), (60.277008056640625, 15070.146484375), (68.910224914550781, 20817.30859375), (69.067184448242188, 36109.1640625), (69.070777893066406, 801187.3125), (72.938140869140625, 20523.86328125), (73.065704345703125, 123881.2734375), (75.326416015625, 20796.033203125), (86.097206115722656, 6043467.5), (87.05609130859375, 22671.10546875), (87.100471496582031, 107939.65625), (97.065353393554688, 113547.7890625), (99.056106567382812, 36358.6875), (110.09764862060547, 18694.53515625), (115.07595825195312, 521621.71875), (127.12340545654297, 2689715.0), (128.12702941894531, 73332.1015625), (131.95106506347656, 22335.294921875), (132.10220336914062, 534770.875), (151.45866394042969, 21020.17578125), (155.11808776855469, 294571.125), (156.10231018066406, 170896.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDAIAQLKZOBITI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0237879394568,"GDAIAQLKZOBITI-UHFFFAOYSA-N",171117,null,null,"No description","C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"Untitled","InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N",0,0,0,{"$nulls":5},171117,null,null,"No description","C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"Untitled","InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3","GDAIAQLKZOBITI-UHFFFAOYSA-N",0,0,0,{"$nulls":5},7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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227-677-7///(+/-)-exo-6-Hydroxy-3-tropanone///AR-1H1893///AKOS015896347///CCG-208475///MCULE-8931380694///NSC-102773///VZ30778///TRA-0205159///NCGC00163569-01///AK203486///AN-14887///HE001065///LT00440856///7-Hydroxy-8-methylazabicyclo(3.2.1)octan-3-one///I06-2043///7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///3B1-006480///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one #///8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo-///(+/-)-exo-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///110061-26-2",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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N4-position.","C7H16N4O",{"$nulls":3},"InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N",null,"C02131","http://www.genome.jp/dbget-bin/www_bget?C02131",{"$nulls":3},172.132411132,"Acetylagmatine","InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N","InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N",0,1,0,439661,"http://pubchem.ncbi.nlm.nih.gov/compound/439661","chebi","Acetylagmatine///N-(4-guanidinobutyl)acetamide///[4-(acetylamino)butyl]guanidine///N-(4-carbamimidamidobutyl)acetamide///N-(4-{[amino(imino)methyl]amino}butyl)acetamide///3031-89-8///C02131///AC1L97SE///CHEBI:2412///SCHEMBL14598288///CTK8I1015///N-[4-(diaminomethylideneamino)butyl]acetamide",null,55785,"CHEBI:2412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2412","A member of the class of guanidines that is agmatine acetylated at the N4-position.","C7H16N4O",{"$nulls":3},"InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N",null,"C02131","http://www.genome.jp/dbget-bin/www_bget?C02131",{"$nulls":3},172.132411132,"Acetylagmatine","InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N","InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)","JMACEDIUUMWDIC-UHFFFAOYSA-N",0,1,0,439661,"http://pubchem.ncbi.nlm.nih.gov/compound/439661","chebi","Acetylagmatine///N-(4-guanidinobutyl)acetamide///[4-(acetylamino)butyl]guanidine///N-(4-carbamimidamidobutyl)acetamide///N-(4-{[amino(imino)methyl]amino}butyl)acetamide///3031-89-8///C02131///AC1L97SE///CHEBI:2412///SCHEMBL14598288///CTK8I1015///N-[4-(diaminomethylideneamino)butyl]acetamide",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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0.00054857990946]",2.20102227633E-4,"UZUCFTVAWGRMTQ-UHFFFAOYSA-N",125635,"CHEBI:39004","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39004",null,"C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",{"$nulls":6},150.140850576,"1-Methyladamantane","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",0,1,0,136607,"http://pubchem.ncbi.nlm.nih.gov/compound/136607","chebi","1-Methyladamantane///768-91-2///UZUCFTVAWGRMTQ-UHFFFAOYSA-N///methyladamantane///5-methyl-adamantane///PubChem8732///AC1Q2QD6///Ambap768-91-2///KSC643K4J///AC1L38W4///CHEBI:39004///CTK5E3544///UZUCFTVAWGRMTQ-DTIDVZRVSA-N///9483AE///C11H18///SBB081817///STL426848///ZINC53943972///AKOS003369039///AKOS006345764///CM-1913///EBD2212120///MCULE-4237936259///AK129935///AN-47536///CJ-20725///OR040224///PL023301///1-methyltricyclo[3.3.1.1~3,7~]decane///AB0053479///AJ-112243///DB-003018///KB-160091///Tricyclo[3.3.1.13,7]decane,1-methyl-///FT-0671901///ST50437377///A19438///Tricyclo[3.3.1.1~3,7~]decane, 1-methyl-///Y-9551///I14-9506",null,125635,"CHEBI:39004","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39004",null,"C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",{"$nulls":6},150.140850576,"1-Methyladamantane","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N","InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3","UZUCFTVAWGRMTQ-UHFFFAOYSA-N",0,1,0,136607,"http://pubchem.ncbi.nlm.nih.gov/compound/136607","chebi","1-Methyladamantane///768-91-2///UZUCFTVAWGRMTQ-UHFFFAOYSA-N///methyladamantane///5-methyl-adamantane///PubChem8732///AC1Q2QD6///Ambap768-91-2///KSC643K4J///AC1L38W4///CHEBI:39004///CTK5E3544///UZUCFTVAWGRMTQ-DTIDVZRVSA-N///9483AE///C11H18///SBB081817///STL426848///ZINC53943972///AKOS003369039///AKOS006345764///CM-1913///EBD2212120///MCULE-4237936259///AK129935///AN-47536///CJ-20725///OR040224///PL023301///1-methyltricyclo[3.3.1.1~3,7~]decane///AB0053479///AJ-112243///DB-003018///KB-160091///Tricyclo[3.3.1.13,7]decane,1-methyl-///FT-0671901///ST50437377///A19438///Tricyclo[3.3.1.1~3,7~]decane, 1-methyl-///Y-9551///I14-9506",null,9,"WT","WaterND",-878508130.947,350120033.288,-2.50916270828,0.0459552207291,"173.1287@2.26",0.229181813108,2.26]
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[173,6.8137908,1927439.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003063201904297, 2272.09814453125), (55.055145263671875, 3313.09228515625), (56.965579986572266, 2507.05859375), (59.050018310546875, 2351.490478515625), (59.061458587646484, 24833.708984375), (60.987403869628906, 1726.3876953125), (67.055122375488281, 8819.826171875), (69.067329406738281, 2592.559814453125), (69.070831298828125, 58261.0546875), (71.061309814453125, 8864.158203125), (71.929893493652344, 3340.41357421875), (72.045173645019531, 8258.4619140625), (72.081260681152344, 1925.6282958984375), (72.93792724609375, 2451.068115234375), (73.048690795898438, 3075.005615234375), (73.065544128417969, 8061.70654296875), (78.997703552246094, 3465.2890625), (80.993453979492188, 3293.92822265625), (81.070602416992188, 2478.669677734375), (85.427482604980469, 1966.984619140625), (86.097251892089844, 290761.75), (87.100547790527344, 3828.635498046875), (89.940238952636719, 1980.6905517578125), (90.903846740722656, 11106.771484375), (97.008331298828125, 21686.609375), (97.065414428710938, 9741.7158203125), (99.003990173339844, 77375.015625), (104.00918579101562, 3729.25048828125), (107.95069122314453, 4356.5224609375), (111.05604553222656, 3398.843994140625), (114.09201812744141, 2699.84716796875), (115.07574462890625, 10756.5673828125), (122.019775390625, 186489.828125), (125.96146392822266, 2879.00390625), (126.99889373779297, 1949.7626953125), (127.12339782714844, 85406.4296875), (128.10696411132812, 2026.9986572265625), (130.96675109863281, 8141.18408203125), (131.93028259277344, 2787.824462890625), (132.00393676757812, 24051.3828125), (132.10227966308594, 20055.84375), (145.0355224609375, 10641.4619140625), (148.97718811035156, 13709.4609375), (149.941162109375, 3702.450927734375), (150.01461791992188, 113046.3359375), (155.11833190917969, 4026.99072265625), (156.10273742675781, 7705.970703125), (172.15309143066406, 4297.9755859375), (172.16995239257812, 2865.486083984375), (173.03050231933594, 8158.494140625), (173.07815551757812, 7870.42041015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HJJPJSXJAXAIPN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0659877242645,"HJJPJSXJAXAIPN-UHFFFAOYSA-N",41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
[173,2.4334095,19577640,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.321380615234375, 8631.3837890625), (56.632564544677734, 8454.7392578125), (57.316196441650391, 8571.310546875), (59.061481475830078, 49133.15234375), (67.02392578125, 9244.4873046875), (69.070831298828125, 207451.390625), (70.619239807128906, 11470.556640625), (70.975013732910156, 8698.796875), (71.061508178710938, 17371.37890625), (73.029373168945312, 14884.5478515625), (73.065673828125, 63121.60546875), (81.378593444824219, 12385.7841796875), (86.097305297851562, 2533984.5), (87.100570678710938, 49605.5390625), (89.940696716308594, 43569.8046875), (97.065513610839844, 176520.46875), (107.95105743408203, 43327.56640625), (111.32012939453125, 10718.0244140625), (115.07595062255859, 143215.234375), (115.62633514404297, 10823.638671875), (122.01998138427734, 92618.90625), (125.96125030517578, 17586.53125), (127.12351226806641, 1026676.6875), (128.1070556640625, 13502.14453125), (128.12689208984375, 15313.080078125), (130.04862976074219, 10576.216796875), (130.96682739257812, 64307.2734375), (131.96907043457031, 15914.10546875), (132.10240173339844, 239218.703125), (148.97760009765625, 154357.59375), (149.97877502441406, 61621.62109375), (150.01481628417969, 136430.59375), (155.1187744140625, 96722.625), (155.12940979003906, 10241.80078125), (156.10208129882812, 134223.765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXCLVASQNMYJV-ULUSZKPHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0478463788733,"PWXCLVASQNMYJV-ULUSZKPHSA-N",173166,null,null,"No description","C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7?/m1/s1","PWXCLVASQNMYJV-ULUSZKPHSA-N",{"$nulls":6},155.094628656,"Untitled","InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)","PWXCLVASQNMYJV-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7?/m1/s1","PWXCLVASQNMYJV-ULUSZKPHSA-N",0,0,0,{"$nulls":5},173166,null,null,"No description","C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7?/m1/s1","PWXCLVASQNMYJV-ULUSZKPHSA-N",{"$nulls":6},155.094628656,"Untitled","InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)","PWXCLVASQNMYJV-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7?/m1/s1","PWXCLVASQNMYJV-ULUSZKPHSA-N",0,0,0,{"$nulls":5},7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
[173,2.0853715,139063344,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.133003234863281, 54206.5625), (51.354648590087891, 57015.2421875), (54.415870666503906, 58045.75), (59.061325073242188, 709773.3125), (68.90997314453125, 77077.140625), (69.070846557617188, 2538463.5), (71.061347961425781, 339570.625), (73.029594421386719, 164770.296875), (73.065956115722656, 603137.9375), (86.097328186035156, 23979070.0), (87.094398498535156, 55055.99609375), (87.100517272949219, 392448.40625), (89.093734741210938, 60392.48828125), (97.065620422363281, 1431354.625), (114.09212493896484, 74126.2265625), (115.07607269287109, 1536333.375), (127.12358093261719, 9520073.0), (128.12690734863281, 139480.359375), (132.10250854492188, 2367634.75), (150.99850463867188, 84934.1796875), (155.11863708496094, 902563.75), (156.10232543945312, 1078888.375), (156.20567321777344, 63014.62890625), (162.75967407226562, 72076.9140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HUXNLKAQKLGSAF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000805275973843,"HUXNLKAQKLGSAF-UHFFFAOYSA-N",44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,9,"WT","WaterND",-878508130.947,350120033.288,-2.50916270828,0.0459552207291,"173.1287@2.26",0.229181813108,2.26]
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(107.95113372802734, 59600.0859375), (108.95156860351562, 9594.90234375), (108.95844268798828, 2777.11474609375), (113.02370452880859, 4172.80029296875), (113.07151031494141, 9454.990234375), (113.96466064453125, 3802.278564453125), (114.05614471435547, 2801.7451171875), (114.092041015625, 2912.002685546875), (115.07601165771484, 35152.04296875), (118.9439697265625, 3292.186279296875), (119.95145416259766, 3086.630615234375), (122.01107025146484, 4485.9521484375), (122.01986694335938, 117480.828125), (125.96157073974609, 65152.22265625), (126.09181213378906, 2675.7177734375), (126.96202087402344, 9801.681640625), (127.12356567382812, 198477.21875), (128.10755920410156, 9091.39453125), (128.12696838378906, 3431.202392578125), (130.9669189453125, 97587.90625), (131.93061828613281, 12600.15625), (131.95173645019531, 3656.009765625), (131.96760559082031, 17375.2421875), (132.00421142578125, 27638.703125), (132.10237121582031, 51498.32421875), (136.44285583496094, 2336.1328125), (146.06045532226562, 2571.673583984375), (148.97756958007812, 200729.0), (149.94117736816406, 26853.6328125), (149.96150207519531, 9358.6845703125), (149.97929382324219, 78410.2578125), (150.01470947265625, 184246.34375), (150.97491455078125, 3367.796875), (151.01802062988281, 3059.56298828125), (153.04953002929688, 9417.3017578125), (154.96650695800781, 2207.365966796875), (155.07101440429688, 2101.0517578125), (155.11782836914062, 19062.10546875), (156.10227966308594, 24616.80078125), (167.97270202636719, 4537.24560546875), (172.15293884277344, 4477.65234375), (173.07954406738281, 13660.5478515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HUXNLKAQKLGSAF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000357298707212,"HUXNLKAQKLGSAF-UHFFFAOYSA-N",44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,44842,"CHEBI:87298","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87298","An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.","C13H16",{"$nulls":3},"InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",{"$nulls":6},172.125200512,"1,1,5-trimethyl-1,2-dihydronaphthalene","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N","InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3","HUXNLKAQKLGSAF-UHFFFAOYSA-N",0,1,0,91722674,"http://pubchem.ncbi.nlm.nih.gov/compound/91722674","chebi","1,1,5-trimethyl-1,2-dihydronaphthalene///CHEBI:87298///HUXNLKAQKLGSAF-UHFFFAOYSA-N///1, 1, 5-Trimethyl-1, 2-dihydronaphthalene",null,7546,"WT","WaterND",-498736.829313,196692.004765,-2.53562329547,0.0443419300888,"173.0684@2.24",0.226985026216,2.24]
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[173,6.4146044,1449279.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.897647857666016, 1372.601806640625), (51.133701324462891, 1940.481689453125), (52.828262329101562, 1684.5423583984375), (59.061367034912109, 9939.2451171875), (62.983341217041016, 2011.4481201171875), (65.758003234863281, 1671.261962890625), (67.055107116699219, 1703.4696044921875), (69.070838928222656, 26865.115234375), (71.006034851074219, 1916.7333984375), (72.045562744140625, 3971.260009765625), (73.065940856933594, 3172.7177734375), (78.997817993164062, 2573.453125), (80.993789672851562, 4201.1171875), (84.089653015136719, 1903.2169189453125), (84.288970947265625, 1680.4952392578125), (86.097320556640625, 250074.125), (87.100624084472656, 3203.4609375), (89.071876525878906, 3369.558349609375), (89.583236694335938, 1845.317138671875), (89.941032409667969, 3048.090087890625), (90.90386962890625, 8896.0224609375), (97.0084228515625, 11949.2529296875), (97.065475463867188, 10227.0859375), (99.004043579101562, 75648.40625), (104.00937652587891, 4360.15576171875), (107.95133209228516, 4220.619140625), (108.65423583984375, 2141.971923828125), (114.09194946289062, 2008.513916015625), (115.0760498046875, 16210.17578125), (120.02424621582031, 2855.45849609375), (120.17108917236328, 2126.791259765625), (122.01985931396484, 348985.9375), (123.02354431152344, 3309.05029296875), (125.96140289306641, 7320.681640625), (127.12350463867188, 105454.1484375), (128.10804748535156, 2623.298095703125), (128.14430236816406, 2083.88525390625), (130.96736145019531, 10765.6884765625), (131.93016052246094, 9791.76953125), (132.00408935546875, 82536.96875), (132.10243225097656, 28097.38671875), (139.21769714355469, 2075.85498046875), (145.035400390625, 14821.109375), (148.97737121582031, 30693.466796875), (149.9410400390625, 23124.330078125), (150.01470947265625, 571055.625), (151.01873779296875, 14408.818359375), (155.11807250976562, 9259.587890625), (156.10260009765625, 10365.564453125), (172.15287780761719, 9080.8291015625), (172.95692443847656, 2913.173095703125), (173.03117370605469, 31367.46484375), (173.08024597167969, 15717.150390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDQMVMFTWPZPJD-MWLCHTKSSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000658253333177,"GDQMVMFTWPZPJD-MWLCHTKSSA-N",34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,9,"WT","WaterND",-878508130.947,350120033.288,-2.50916270828,0.0459552207291,"173.1287@2.26",0.229181813108,2.26]
[173,1.5110407,68180072,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.354824066162109, 48288.0859375), (54.592781066894531, 25991.287109375), (55.790374755859375, 31263.283203125), (59.061298370361328, 606498.3125), (60.385616302490234, 31087.390625), (63.56036376953125, 28547.984375), (65.971939086914062, 29246.37890625), (69.066940307617188, 46331.96875), (69.0706787109375, 1380601.875), (71.061203002929688, 44191.65625), (73.065567016601562, 145824.796875), (75.591751098632812, 31633.7109375), (84.103767395019531, 31871.775390625), (86.097061157226562, 11235272.0), (87.100227355957031, 260079.765625), (97.06536865234375, 218782.65625), (99.055946350097656, 37924.9296875), (104.90866851806641, 32959.7890625), (110.61526489257812, 38745.8046875), (115.07550811767578, 950320.875), (116.07911682128906, 44101.41796875), (127.1231689453125, 5043619.0), (127.57332611083984, 32368.794921875), (128.12657165527344, 170263.78125), (132.10200500488281, 992825.0), (155.11813354492188, 559758.625), (156.1019287109375, 322631.125), (156.5283203125, 38522.0625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HJJPJSXJAXAIPN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.128780917245,"HJJPJSXJAXAIPN-UHFFFAOYSA-N",41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,34034,"CHEBI:59154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59154","An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively.","C11H18",{"$nulls":3},"InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",{"$nulls":6},150.140850576,"CHEBI:59154","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3","GDQMVMFTWPZPJD-UHFFFAOYSA-N","InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1","GDQMVMFTWPZPJD-MWLCHTKSSA-N",0,1,0,45266815,"http://pubchem.ncbi.nlm.nih.gov/compound/45266815","chebi","CHEBI:59154///(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane///Epitope ID:123903///(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane///(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane///(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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(156.07734680175781, 2231.922607421875), (156.10221862792969, 16780.3203125), (157.0609130859375, 19062.62890625), (172.152587890625, 8458.720703125), (173.08016967773438, 20191.412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UOHSTKWPZWFYTF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0293171808267,"UOHSTKWPZWFYTF-UHFFFAOYSA-N",122820,{"$nulls":3},"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"6-Hydroxytropinone","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",0,1,0,110737,"http://pubchem.ncbi.nlm.nih.gov/compound/110737","enzo","6-Hydroxytropinone///(+/-)-exo-6-Hydroxytropinone///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///5932-53-6///exo-6-Hydroxytropinone///6-hydroxy tropinone///NSC102773///AC1Q6EHI///Prestwick0_000967///Prestwick1_000967///Prestwick2_000967///SPBio_002894///AC1L387Q///CHEMBL193968///SCHEMBL2351669///UOHSTKWPZWFYTF-UHFFFAOYSA-N///HMS1571A15///ACT03097///EINECS 227-677-7///(+/-)-exo-6-Hydroxy-3-tropanone///AR-1H1893///AKOS015896347///CCG-208475///MCULE-8931380694///NSC-102773///VZ30778///TRA-0205159///NCGC00163569-01///AK203486///AN-14887///HE001065///LT00440856///7-Hydroxy-8-methylazabicyclo(3.2.1)octan-3-one///I06-2043///7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///3B1-006480///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one #///8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo-///(+/-)-exo-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///110061-26-2",null,122820,{"$nulls":3},"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"6-Hydroxytropinone","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",0,1,0,110737,"http://pubchem.ncbi.nlm.nih.gov/compound/110737","enzo","6-Hydroxytropinone///(+/-)-exo-6-Hydroxytropinone///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///5932-53-6///exo-6-Hydroxytropinone///6-hydroxy tropinone///NSC102773///AC1Q6EHI///Prestwick0_000967///Prestwick1_000967///Prestwick2_000967///SPBio_002894///AC1L387Q///CHEMBL193968///SCHEMBL2351669///UOHSTKWPZWFYTF-UHFFFAOYSA-N///HMS1571A15///ACT03097///EINECS 227-677-7///(+/-)-exo-6-Hydroxy-3-tropanone///AR-1H1893///AKOS015896347///CCG-208475///MCULE-8931380694///NSC-102773///VZ30778///TRA-0205159///NCGC00163569-01///AK203486///AN-14887///HE001065///LT00440856///7-Hydroxy-8-methylazabicyclo(3.2.1)octan-3-one///I06-2043///7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///3B1-006480///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one #///8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo-///(+/-)-exo-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///110061-26-2",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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4-methyl-2-methylene-1-(1-methylethylidene)-///56763-62-3",null,8187,"WT","WaterND",-420984.093233,164244.70825,-2.56315163952,0.0427269984236,"173.1894@2.24",0.223171786958,2.24]
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218-710-6///1244AB///ANW-39819///Butyric Acid Tetrahydrofurfuryl Ester///AKOS015839533///(Tetrahydro-2-furanyl)methyl butanoate///AK115084///AN-50565///HE020864///HE159254///KB-61518///SC-67302///DB-003784///TR-038418///Butanoic acid, 2-tetrahydrofurylmethyl ester///ST24026679///ST51055388///A815991///I14-6300",null,24170,{"$nulls":3},"C9H16O3","HMDB36188","http://www.hmdb.ca/metabolites/HMDB36188",null,"InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3","DPZVDLFOAZNCBU-UHFFFAOYSA-N",{"$nulls":6},172.109944372,"2217-33-6","InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3","DPZVDLFOAZNCBU-UHFFFAOYSA-N","InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3","DPZVDLFOAZNCBU-UHFFFAOYSA-N",0,1,0,551316,"http://pubchem.ncbi.nlm.nih.gov/compound/551316","hmdb","2217-33-6///2-(Butyryloxymethyl)tetrahydrofuran///oxolan-2-ylmethyl butanoate///92345-48-7///Butanoic acid, (tetrahydro-2-furanyl)methyl ester///Butyric acid, tetrahydrofurfuryl 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acid",null,112895,{"$nulls":3},"C5H11N3O4","HMDB12271","http://www.hmdb.ca/metabolites/HMDB12271",null,"InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)","SFYVZOSIAIZWQU-UHFFFAOYSA-N",{"$nulls":6},177.074955832,"O-Ureido-L-homoserine","InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)","SFYVZOSIAIZWQU-UHFFFAOYSA-N","InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)","SFYVZOSIAIZWQU-UHFFFAOYSA-N",0,1,0,21126175,"http://pubchem.ncbi.nlm.nih.gov/compound/21126175","hmdb","O-Ureido-L-homoserine///alpha-Amino-gamma-ureidooxybutyric acid///O-((Aminocarbonyl)amino)-L-homoserine///HMDB12271///2-amino-4-{[(C-hydroxycarbonimidoyl)amino]oxy}butanoic acid",null,4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,1.77]
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0.00054857990946]",0.0519178013079,"DAINMNHDGRVBQF-UHFFFAOYSA-N",20091,{"$nulls":3},"C11H14O3",{"$nulls":3},"InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N",{"$nulls":6},194.094294308,"2,4,5-Trimethoxystyrene","InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N",0,1,0,152219,"http://pubchem.ncbi.nlm.nih.gov/compound/152219","gnps","2,4,5-Trimethoxystyrene///17598-03-7///2,4,5-Trimethoxy-styrene///AC1L47XE///CHEMBL488200///SCHEMBL5603597///2,4,5-Tms///CTK4D6054///DAINMNHDGRVBQF-UHFFFAOYSA-N///1-ethenyl-2,4,5-trimethoxybenzene///5-ethenyl-1,2,4-trimethoxybenzene///ZINC5998877///AKOS012403471///Benzene,1-ethenyl-2,4,5-trimethoxy-///CCG-223447///Benzene, 1-ethenyl-2,4,5-trimethoxy-///OR145591",null,20091,{"$nulls":3},"C11H14O3",{"$nulls":3},"InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N",{"$nulls":6},194.094294308,"2,4,5-Trimethoxystyrene","InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3","DAINMNHDGRVBQF-UHFFFAOYSA-N",0,1,0,152219,"http://pubchem.ncbi.nlm.nih.gov/compound/152219","gnps","2,4,5-Trimethoxystyrene///17598-03-7///2,4,5-Trimethoxy-styrene///AC1L47XE///CHEMBL488200///SCHEMBL5603597///2,4,5-Tms///CTK4D6054///DAINMNHDGRVBQF-UHFFFAOYSA-N///1-ethenyl-2,4,5-trimethoxybenzene///5-ethenyl-1,2,4-trimethoxybenzene///ZINC5998877///AKOS012403471///Benzene,1-ethenyl-2,4,5-trimethoxy-///CCG-223447///Benzene, 1-ethenyl-2,4,5-trimethoxy-///OR145591",null,4282,"WT","WaterND",-386144.143384,109911.873416,-3.5132159191,0.0126220295217,"195.1104@1.77",0.118012966005,1.77]
[217,2.3255537,2660448.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.592315673828125, 1648.7340087890625), (64.22637939453125, 1755.4742431640625), (73.578407287597656, 1876.016357421875), (100.95935821533203, 1964.9609375), (101.42440032958984, 1928.39208984375), (108.0902099609375, 1874.05078125), (109.90550231933594, 1686.9259033203125), (136.29534912109375, 2499.002685546875), (153.93771362304688, 2395.77587890625), (155.07028198242188, 4498.02294921875), (163.44122314453125, 2294.32861328125), (173.08131408691406, 3075.529541015625), (176.97232055664062, 4159.03515625), (194.98280334472656, 4542.61474609375), (198.63685607910156, 2039.702392578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VIIAUOZUUGXERI-SSDOTTSWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00538199779216,"VIIAUOZUUGXERI-SSDOTTSWSA-N",127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
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(136.56529235839844, 2595.81640625), (137.05410766601562, 2723.505126953125), (138.04376220703125, 30339.1171875), (138.0614013671875, 3522.4580078125), (143.0540771484375, 11591.2353515625), (144.06239318847656, 5210.00830078125), (144.08074951171875, 61807.078125), (145.06968688964844, 36838.1484375), (146.0589599609375, 3777.2958984375), (146.96145629882812, 4097.62353515625), (147.04876708984375, 44609.91796875), (149.01202392578125, 2490.75), (149.55178833007812, 5273.38232421875), (151.94064331054688, 16584.71875), (152.05953979492188, 9044.5341796875), (152.93907165527344, 10713.8515625), (153.06712341308594, 13891.912109375), (153.93710327148438, 66785.171875), (154.07511901855469, 3789.317138671875), (157.06925964355469, 2939.4638671875), (158.57810974121094, 2274.662841796875), (160.07611083984375, 5543.1376953125), (162.09918212890625, 3525.0546875), (164.07838439941406, 3112.171630859375), (167.09111022949219, 10987.0341796875), (171.103759765625, 14114.6923828125), (171.94747924804688, 9144.0791015625), (175.02809143066406, 2617.037109375), (176.09539794921875, 35748.87890625), (176.10809326171875, 2360.903076171875), (176.59794616699219, 9328.0751953125), (176.95260620117188, 5166.4892578125), (176.97196960449219, 11136.255859375), (180.109375, 4678.0927734375), (185.10107421875, 126677.703125), (185.60226440429688, 33272.984375), (194.10635375976562, 80819.71875), (194.60801696777344, 25477.302734375), (194.98368835449219, 7775.99560546875), (196.60943603515625, 13984.5029296875), (197.11088562011719, 3224.274169921875), (203.11149597167969, 18096.427734375), (205.61415100097656, 5156.3994140625), (206.11619567871094, 2784.443603515625), (211.06471252441406, 4516.416015625), (217.10438537597656, 37208.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BKATZVAUANSCKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00676763456591,"BKATZVAUANSCKN-UHFFFAOYSA-N",9792,{"$nulls":3},"C12H18O2","HMDB35126","http://www.hmdb.ca/metabolites/HMDB35126",null,"InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"2-Pinen-10-ol, acetate","InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N",0,1,0,61262,"http://pubchem.ncbi.nlm.nih.gov/compound/61262","hmdb","2-Pinen-10-ol, acetate///35670-93-0///1079-01-2///(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl acetate///(1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methyl acetate///(1S)-6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol acetate///{6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL}METHYL ACETATE///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S)-///2-Pinen-10-yl acetate///FEMA No. 3765///(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate///(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl acetate///EINECS 214-088-5///Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-///BICYCLO(3.1.1)HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, ACETATE, (1S)-///2-Pinen-10-ol, acetate (6CI,7CI,8CI)///AC1L1UVF///Pina-2-ene-10-ol acetate///SCHEMBL112577///W376507_ALDRICH///(1S)-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate///(1R)-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)METHYL ACETATE///CTK4H5122///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-///BKATZVAUANSCKN-UHFFFAOYSA-N///EINECS 252-663-2///AN-19684///LS-43715///OR048500///OR086849///OR199524///Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate///Bicyclo[3.1.1]hept-2-ene-2-methanol,6,6-dimethyl-, 2-acetate",null,9792,{"$nulls":3},"C12H18O2","HMDB35126","http://www.hmdb.ca/metabolites/HMDB35126",null,"InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"2-Pinen-10-ol, acetate","InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3","BKATZVAUANSCKN-UHFFFAOYSA-N",0,1,0,61262,"http://pubchem.ncbi.nlm.nih.gov/compound/61262","hmdb","2-Pinen-10-ol, acetate///35670-93-0///1079-01-2///(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl acetate///(1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methyl acetate///(1S)-6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol acetate///{6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL}METHYL ACETATE///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S)-///2-Pinen-10-yl acetate///FEMA No. 3765///(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate///(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl acetate///EINECS 214-088-5///Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-///BICYCLO(3.1.1)HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, ACETATE, (1S)-///2-Pinen-10-ol, acetate (6CI,7CI,8CI)///AC1L1UVF///Pina-2-ene-10-ol acetate///SCHEMBL112577///W376507_ALDRICH///(1S)-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate///(1R)-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)METHYL ACETATE///CTK4H5122///Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)-///BKATZVAUANSCKN-UHFFFAOYSA-N///EINECS 252-663-2///AN-19684///LS-43715///OR048500///OR086849///OR199524///Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate///Bicyclo[3.1.1]hept-2-ene-2-methanol,6,6-dimethyl-, 2-acetate",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
[217,3.0100643,59380984,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.636447906494141, 33243.9765625), (74.060882568359375, 1427725.75), (85.383529663085938, 35527.51953125), (104.57234191894531, 36306.90234375), (117.07024383544922, 55696.88671875), (143.07258605957031, 84695.171875), (144.08094787597656, 24656352.0), (145.08442687988281, 1402155.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQPVVWAFTIFKDD-LURJTMIESA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00294705266989,"VQPVVWAFTIFKDD-LURJTMIESA-N",129949,"CHEBI:28092","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28092","A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group.","C8H13N3O3","HMDB60477","http://www.hmdb.ca/metabolites/HMDB60477",null,"InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",{"$nulls":6},199.095691276,"N-(2-Cyanoethyl)-L-glutamine","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)","VQPVVWAFTIFKDD-UHFFFAOYSA-N","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",0,1,0,440920,"http://pubchem.ncbi.nlm.nih.gov/compound/440920","chebi///hmdb","N-(2-Cyanoethyl)-L-glutamine///gamma-Glutamyl-beta-aminopropiononitrile///C06114///AC1L9A6Y///SCHEMBL1533814///CHEBI:28092///gamma-Glutamyl-3-aminopropiononitrile///3-(L-gamma-Glutamylamino)propanenitrile///(2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid",null,129949,"CHEBI:28092","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28092","A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group.","C8H13N3O3","HMDB60477","http://www.hmdb.ca/metabolites/HMDB60477",null,"InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",{"$nulls":6},199.095691276,"N-(2-Cyanoethyl)-L-glutamine","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)","VQPVVWAFTIFKDD-UHFFFAOYSA-N","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",0,1,0,440920,"http://pubchem.ncbi.nlm.nih.gov/compound/440920","chebi///hmdb","N-(2-Cyanoethyl)-L-glutamine///gamma-Glutamyl-beta-aminopropiononitrile///C06114///AC1L9A6Y///SCHEMBL1533814///CHEBI:28092///gamma-Glutamyl-3-aminopropiononitrile///3-(L-gamma-Glutamylamino)propanenitrile///(2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
[217,2.4941415,18316958,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061435699462891, 11833.5380859375), (66.617027282714844, 10409.4453125), (103.05503845214844, 111665.8046875), (115.05450439453125, 132161.84375), (118.06549072265625, 62406.09765625), (128.05010986328125, 26232.55078125), (128.6220703125, 9986.2900390625), (130.06544494628906, 2969829.5), (131.06924438476562, 91607.7734375), (132.0447998046875, 244957.546875), (132.08119201660156, 205925.65625), (142.065673828125, 61806.265625), (144.08164978027344, 14175.38671875), (146.06024169921875, 757975.5625), (147.04426574707031, 15804.87890625), (147.06362915039062, 17084.93359375), (157.07635498046875, 180839.5625), (158.06036376953125, 4366752.0), (159.06407165527344, 158645.59375), (159.09208679199219, 16485.09375), (160.07595825195312, 679817.125), (170.06021118164062, 14532.576171875), (175.08697509765625, 238866.46875), (199.08651733398438, 12327.611328125), (200.11744689941406, 19038.51953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MSPCIZMDDUQPGJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0163862911015,"MSPCIZMDDUQPGJ-UHFFFAOYSA-N",76922,"CHEBI:85064","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85064","An N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H12F3NOSi",{"$nulls":3},"InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",{"$nulls":6},199.064025194,"MSTFA","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",0,1,0,32510,"http://pubchem.ncbi.nlm.nih.gov/compound/32510","chebi","MSTFA///24589-78-4///N-Methyl-N-(trimethylsilyl)trifluoroacetamide///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide///C6H12F3NOSi///ACETAMIDE, 2,2,2-TRIFLUORO-N-METHYL-N-(TRIMETHYLSILYL)-///MSPCIZMDDUQPGJ-UHFFFAOYSA-N///2,2,2-trifluoro-N-methyl-N-trimethylsilylacetamide///EINECS 246-331-6///NSC 339701///MSTFA activated III///BRN 1941550///n-methyl-n-trimethylsilyl trifluoroacetamide///n-methyl-n-trimethylsilyl-trifluoroacetamide///N-Trimethylsilyl-N-methyl trifluoroacetamide///n-methyl-n-(trimethylsilyl)2,2,2-trifluoroacetamide///N-Methyl-N-(trimethylsilyl)trifluoroacetamide, 97%///N-METHYL-N-(TRIMETHYLSILYL)-TRIFLUOROACETAMIDE///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)-Acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide activated III///N-Methyl-N-trimethylsilyltrifluoroacetamide imidazole mixture///ACMC-209tfm///AC1L1NU0///M7891_SIGMA///SCHEMBL231141///394866_ALDRICH///M7891_SIAL///04438_FLUKA///12124_FLUKA///69478_FLUKA///69479_FLUKA///CHEBI:85064///CTK4F3972///n-methyl-n-tms-trifluoroacetamide///ACT09396///ANW-42416///CM9160///MFCD00000411///NSC339701///RW1920///n-methyltrimethylsilyltrifluoracetamide///AKOS005762921///ZINC169743123///MCULE-6277023455///NSC-339701///RP25690///VZ33371///N-Methyl-N-trimethylsilylfluoroacetamide///AK161725",null,76922,"CHEBI:85064","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85064","An N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H12F3NOSi",{"$nulls":3},"InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",{"$nulls":6},199.064025194,"MSTFA","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",0,1,0,32510,"http://pubchem.ncbi.nlm.nih.gov/compound/32510","chebi","MSTFA///24589-78-4///N-Methyl-N-(trimethylsilyl)trifluoroacetamide///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide///C6H12F3NOSi///ACETAMIDE, 2,2,2-TRIFLUORO-N-METHYL-N-(TRIMETHYLSILYL)-///MSPCIZMDDUQPGJ-UHFFFAOYSA-N///2,2,2-trifluoro-N-methyl-N-trimethylsilylacetamide///EINECS 246-331-6///NSC 339701///MSTFA activated III///BRN 1941550///n-methyl-n-trimethylsilyl trifluoroacetamide///n-methyl-n-trimethylsilyl-trifluoroacetamide///N-Trimethylsilyl-N-methyl trifluoroacetamide///n-methyl-n-(trimethylsilyl)2,2,2-trifluoroacetamide///N-Methyl-N-(trimethylsilyl)trifluoroacetamide, 97%///N-METHYL-N-(TRIMETHYLSILYL)-TRIFLUOROACETAMIDE///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)-Acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide activated III///N-Methyl-N-trimethylsilyltrifluoroacetamide imidazole mixture///ACMC-209tfm///AC1L1NU0///M7891_SIGMA///SCHEMBL231141///394866_ALDRICH///M7891_SIAL///04438_FLUKA///12124_FLUKA///69478_FLUKA///69479_FLUKA///CHEBI:85064///CTK4F3972///n-methyl-n-tms-trifluoroacetamide///ACT09396///ANW-42416///CM9160///MFCD00000411///NSC339701///RW1920///n-methyltrimethylsilyltrifluoracetamide///AKOS005762921///ZINC169743123///MCULE-6277023455///NSC-339701///RP25690///VZ33371///N-Methyl-N-trimethylsilylfluoroacetamide///AK161725",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
[217,1.6297769,25265108,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.879550933837891, 14828.501953125), (72.517799377441406, 13330.0390625), (77.039642333984375, 16573.296875), (99.649383544921875, 12693.3515625), (103.05504608154297, 146978.4375), (108.30754852294922, 13822.611328125), (108.89768981933594, 15288.8017578125), (115.05463409423828, 187788.125), (118.06552886962891, 69273.5), (121.05755615234375, 18933.357421875), (128.04954528808594, 81330.3515625), (128.58506774902344, 13217.0830078125), (130.06544494628906, 4397309.5), (131.06884765625, 188054.5), (132.04473876953125, 226008.0), (132.08119201660156, 196363.171875), (137.36795043945312, 13568.6796875), (142.06544494628906, 57932.8828125), (146.06031799316406, 1150242.875), (147.06398010253906, 62888.16796875), (157.07626342773438, 280845.0), (158.06036376953125, 6689517.0), (159.0638427734375, 332351.96875), (159.09158325195312, 25856.4921875), (160.07603454589844, 637920.375), (175.08702087402344, 310244.9375), (179.68258666992188, 15951.1005859375), (183.09158325195312, 18243.923828125), (188.05070495605469, 12549.0849609375), (196.16671752929688, 20717.048828125), (200.11863708496094, 65383.6875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HKMTVMBEALTRRR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.63863134256E-4,"HKMTVMBEALTRRR-UHFFFAOYSA-N",42279,"CHEBI:82402","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82402",null,"C17H12",{"$nulls":3},"InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N",null,"C19343","http://www.genome.jp/dbget-bin/www_bget?C19343",{"$nulls":3},216.093900384,"1,2-Benzofluorene","InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N","InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N",0,1,0,9195,"http://pubchem.ncbi.nlm.nih.gov/compound/9195","chebi///wikidata","1,2-Benzofluorene///11H-Benzo[a]fluorene///Chrysofluorene///Benzo(a)fluorene///Benzo[a]fluorene///238-84-6///11H-BENZO(A)FLUORENE///alpha-Naphthofluorene///Benzo(a)fluorene (VAN)///CHEBI:82402///EINECS 205-944-9///NSC 89262///2,3-Benzopyrene///11H-Benzo[a]fluorene #///AC1L1SJ7///UNII-65EP6ZT62K///12490_ALDRICH///65EP6ZT62K///CHEMBL1797296///12490_FLUKA///CTK1A2366///HKMTVMBEALTRRR-UHFFFAOYSA-///HKMTVMBEALTRRR-UHFFFAOYSA-N///NSC89262///ZINC1570219///EINECS 250-335-3///NSC-89262///AKOS015906676///MCULE-7414287217///CJ-24710///KB-64263///LS-34838///PL000871///B3931///FT-0631887///C19343///I14-21835///30777-18-5///InChI=1/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2///TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2,4,6,8,11,13,15-OCTAENE",null,42279,"CHEBI:82402","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82402",null,"C17H12",{"$nulls":3},"InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N",null,"C19343","http://www.genome.jp/dbget-bin/www_bget?C19343",{"$nulls":3},216.093900384,"1,2-Benzofluorene","InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N","InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2","HKMTVMBEALTRRR-UHFFFAOYSA-N",0,1,0,9195,"http://pubchem.ncbi.nlm.nih.gov/compound/9195","chebi///wikidata","1,2-Benzofluorene///11H-Benzo[a]fluorene///Chrysofluorene///Benzo(a)fluorene///Benzo[a]fluorene///238-84-6///11H-BENZO(A)FLUORENE///alpha-Naphthofluorene///Benzo(a)fluorene (VAN)///CHEBI:82402///EINECS 205-944-9///NSC 89262///2,3-Benzopyrene///11H-Benzo[a]fluorene #///AC1L1SJ7///UNII-65EP6ZT62K///12490_ALDRICH///65EP6ZT62K///CHEMBL1797296///12490_FLUKA///CTK1A2366///HKMTVMBEALTRRR-UHFFFAOYSA-///HKMTVMBEALTRRR-UHFFFAOYSA-N///NSC89262///ZINC1570219///EINECS 250-335-3///NSC-89262///AKOS015906676///MCULE-7414287217///CJ-24710///KB-64263///LS-34838///PL000871///B3931///FT-0631887///C19343///I14-21835///30777-18-5///InChI=1/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2///TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2,4,6,8,11,13,15-OCTAENE",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
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0.00054857990946]",0.000206153405615,"PJQCANLCUDUPRF-UHFFFAOYSA-N",94168,{"$nulls":3},"C15H14",{"$nulls":3},"InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N",{"$nulls":6},194.109550448,"Dibenzosuberane","InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N","InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N",0,1,0,70029,"http://pubchem.ncbi.nlm.nih.gov/compound/70029","wikidata","Dibenzosuberane///833-48-7///10,11-Dihydro-5H-dibenzo[a,d]cycloheptene///10,11-dihydro-5h-dibenzo[a,d][7]annulene///10,11-Dihydro-5H-dibenzo(a,d)cycloheptene///5H-Dibenzo[a,d]cycloheptene, 10,11-dihydro-///PJQCANLCUDUPRF-UHFFFAOYSA-N///NSC 86156///Dibenzocycloheptene///Dibenzocycloheptadiene///AC1Q1HBP///2,3:6,7-Dibenzosuberan///D104957_ALDRICH///1,2:4,5-Dibenzocycloheptane///AC1L2D78///CHEMBL564180///Dibenzo[a,d][1,4]cycloheptadiene///NSC86156///ZINC1760834///EINECS 212-630-5///AR-1C0032///CCG-40519///NSC-86156///10,11-Dihydrodibenzo[a,d]cycloheptene///AK307681///CJ-29795///KB-10957///PL002272///FT-0666413///6,11-dihydro-5H-dibenzo[[?],[?]][7]annulene///TRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3,5,7,12,14-HEXAENE///InChI=1/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H",null,94168,{"$nulls":3},"C15H14",{"$nulls":3},"InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N",{"$nulls":6},194.109550448,"Dibenzosuberane","InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N","InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2","PJQCANLCUDUPRF-UHFFFAOYSA-N",0,1,0,70029,"http://pubchem.ncbi.nlm.nih.gov/compound/70029","wikidata","Dibenzosuberane///833-48-7///10,11-Dihydro-5H-dibenzo[a,d]cycloheptene///10,11-dihydro-5h-dibenzo[a,d][7]annulene///10,11-Dihydro-5H-dibenzo(a,d)cycloheptene///5H-Dibenzo[a,d]cycloheptene, 10,11-dihydro-///PJQCANLCUDUPRF-UHFFFAOYSA-N///NSC 86156///Dibenzocycloheptene///Dibenzocycloheptadiene///AC1Q1HBP///2,3:6,7-Dibenzosuberan///D104957_ALDRICH///1,2:4,5-Dibenzocycloheptane///AC1L2D78///CHEMBL564180///Dibenzo[a,d][1,4]cycloheptadiene///NSC86156///ZINC1760834///EINECS 212-630-5///AR-1C0032///CCG-40519///NSC-86156///10,11-Dihydrodibenzo[a,d]cycloheptene///AK307681///CJ-29795///KB-10957///PL002272///FT-0666413///6,11-dihydro-5H-dibenzo[[?],[?]][7]annulene///TRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3,5,7,12,14-HEXAENE///InChI=1/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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(189.04386901855469, 12805.1748046875), (194.10655212402344, 127185.65625), (194.6083984375, 23470.859375), (196.60932922363281, 11888.4794921875), (197.04849243164062, 19872.59765625), (197.82865905761719, 4960.40087890625), (199.06449890136719, 6917.36865234375), (203.11160278320312, 12661.748046875), (205.61428833007812, 6056.71484375), (211.04670715332031, 6244.30078125), (211.06416320800781, 44189.73046875), (215.05824279785156, 9437.322265625), (217.10458374023438, 9528.8583984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPJFTVFLSIQQAV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.14448497097E-3,"UPJFTVFLSIQQAV-UHFFFAOYSA-N",123070,{"$nulls":3},"C12H18O2","HMDB34450","http://www.hmdb.ca/metabolites/HMDB34450",null,"InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"Sedanolide","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N",0,1,0,5018391,"http://pubchem.ncbi.nlm.nih.gov/compound/5018391","hmdb","Sedanolide///6415-59-4///3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one///3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone///(3S,3aR)-(-)-Sedanolide///trans-Sedanolide///trans-Neocnidilide///Sedanolide, trans-///AC1NMZ0G///Ambap6415-59-4///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, trans-///CCRIS 7108///SCHEMBL7651293///CHEMBL2165230///CTK8G3082///UPJFTVFLSIQQAV-UHFFFAOYSA-N///AKOS006281161///VA11737///HE162525///V0337///A834653///3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-///1(3H)-Isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-///3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one///(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-",null,123070,{"$nulls":3},"C12H18O2","HMDB34450","http://www.hmdb.ca/metabolites/HMDB34450",null,"InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"Sedanolide","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3","UPJFTVFLSIQQAV-UHFFFAOYSA-N",0,1,0,5018391,"http://pubchem.ncbi.nlm.nih.gov/compound/5018391","hmdb","Sedanolide///6415-59-4///3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one///3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone///(3S,3aR)-(-)-Sedanolide///trans-Sedanolide///trans-Neocnidilide///Sedanolide, trans-///AC1NMZ0G///Ambap6415-59-4///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, trans-///CCRIS 7108///SCHEMBL7651293///CHEMBL2165230///CTK8G3082///UPJFTVFLSIQQAV-UHFFFAOYSA-N///AKOS006281161///VA11737///HE162525///V0337///A834653///3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-///1(3H)-Isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-///3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one///(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
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2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-///2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole///CAS-59939-16-1///Cirazolina///Cirazolinum///Cirazoline [INN]///LD 3098///Tocris-0888///Lopac-C-223///AC1L1EEZ///QK318GVY3Y///Lopac0_000354///BSPBio_001586///GTPL515///KBioGR_000306///KBioSS_000306///SCHEMBL126496///ZINC1160///2-(2'-cyclopropylphenoxymethyl)imidazoline hydrochloride///KBio2_000306///KBio2_002874///KBio2_005442///KBio3_000611///KBio3_000612///Bio1_000412///Bio1_000901///Bio1_001390///Bio2_000306///Bio2_000786///HMS1361P08///HMS1791P08///HMS1989P08///HMS2089E21///HMS3402P08///Tox21_110095///BDBM50027060///40600-13-3 (mono-hydrochloride)///Tox21_110095_1///CCG-204449",null,145563,"CHEBI:92950","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92950",null,"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)","YAORIDZYZDUZCM-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"cirazoline","InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)","YAORIDZYZDUZCM-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)","YAORIDZYZDUZCM-UHFFFAOYSA-N",0,1,0,2765,"http://pubchem.ncbi.nlm.nih.gov/compound/2765","chebi///wikidata","cirazoline///59939-16-1///Cirazolinum [INN-Latin]///Cirazolina [INN-Spanish]///UNII-QK318GVY3Y///LD-3098///CHEMBL13852///NCGC00015196-04///DSSTox_CID_25131///DSSTox_RID_80692///DSSTox_GSID_45131///1H-Imidazole, 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-///2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole///CAS-59939-16-1///Cirazolina///Cirazolinum///Cirazoline [INN]///LD 3098///Tocris-0888///Lopac-C-223///AC1L1EEZ///QK318GVY3Y///Lopac0_000354///BSPBio_001586///GTPL515///KBioGR_000306///KBioSS_000306///SCHEMBL126496///ZINC1160///2-(2'-cyclopropylphenoxymethyl)imidazoline hydrochloride///KBio2_000306///KBio2_002874///KBio2_005442///KBio3_000611///KBio3_000612///Bio1_000412///Bio1_000901///Bio1_001390///Bio2_000306///Bio2_000786///HMS1361P08///HMS1791P08///HMS1989P08///HMS2089E21///HMS3402P08///Tox21_110095///BDBM50027060///40600-13-3 (mono-hydrochloride)///Tox21_110095_1///CCG-204449",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
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4-hydroxyaniline.","C12H9NO2",{"$nulls":3},"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N",{"$nulls":6},199.063328528,"INDOPHENOL","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N",0,1,0,10379,"http://pubchem.ncbi.nlm.nih.gov/compound/10379","chebi///wikidata","INDOPHENOL///Phenolindophenol///500-85-6///Benzenoneindophenol///N-(4-Hydroxyphenyl)-p-benzoquinone monoimine///CHEBI:50428///4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one///EINECS 207-913-5///4-((4-Hydroxyphenyl)imino)cyclohexa-2,5-dienone///indophenol,phenolindophenol,p-hydroquinone phenolimine///4-((4-Hydroxyphenyl)imino)-2,5-cyclohexadien-1-one///4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one///2,5-Cyclohexadien-1-one, 4-((4-hydroxyphenyl)imino)-///2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-///Indophenol 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4-hydroxyaniline.","C12H9NO2",{"$nulls":3},"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N",{"$nulls":6},199.063328528,"INDOPHENOL","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","RSAZYXZUJROYKR-UHFFFAOYSA-N",0,1,0,10379,"http://pubchem.ncbi.nlm.nih.gov/compound/10379","chebi///wikidata","INDOPHENOL///Phenolindophenol///500-85-6///Benzenoneindophenol///N-(4-Hydroxyphenyl)-p-benzoquinone monoimine///CHEBI:50428///4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one///EINECS 207-913-5///4-((4-Hydroxyphenyl)imino)cyclohexa-2,5-dienone///indophenol,phenolindophenol,p-hydroquinone phenolimine///4-((4-Hydroxyphenyl)imino)-2,5-cyclohexadien-1-one///4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one///2,5-Cyclohexadien-1-one, 4-((4-hydroxyphenyl)imino)-///2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-///Indophenol 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7108///SCHEMBL7651293///CHEMBL2165230///CTK8G3082///UPJFTVFLSIQQAV-UHFFFAOYSA-N///AKOS006281161///VA11737///HE162525///V0337///A834653///3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-///1(3H)-Isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-///3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one///(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one///1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, 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2768.135986328125), (175.08663940429688, 17249.505859375), (175.1002197265625, 2460.9921875), (176.971923828125, 9547.421875), (187.07498168945312, 2988.748779296875), (188.09519958496094, 2407.482666015625), (194.9832763671875, 3242.68505859375), (200.11721801757812, 2340.28076171875), (217.08528137207031, 3683.686279296875), (217.10340881347656, 9615.025390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUTYZMFRCNBCHQ-PSASIEDQSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0622295804009,"WUTYZMFRCNBCHQ-PSASIEDQSA-N",137510,{"$nulls":3},"C10H17NOS","HMDB61079///HMDB61081","http://www.hmdb.ca/metabolites/HMDB61079///http://www.hmdb.ca/metabolites/HMDB61081",null,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1","WUTYZMFRCNBCHQ-PSASIEDQSA-N",{"$nulls":6},199.103085164,"Cevimeline","InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3","WUTYZMFRCNBCHQ-UHFFFAOYSA-N","InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1","WUTYZMFRCNBCHQ-PSASIEDQSA-N",0,1,0,83898,"http://pubchem.ncbi.nlm.nih.gov/compound/83898","hmdb","Cevimeline///107233-08-9///Fks 508///Cevimeline (INN)///Cevimeline [INN]///C10H17NOS///Evoxac///Saligren///AC1L36EF///Cevimeline hydrochloride///FKS-508///BIDD:GT0265///HSDB 7286///Cevimeline.HCl///Cevimeline HCl///AF-102B///LS-172037///Saligren (TN)///Evoxac (TN)///D07667///AF102B///AC1OCEXD///AF 102B///AC1NR4MS///SNI-2011///2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine///AC1L36GD///(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]///Sni 2011///Cevimeline hydrochloride (USAN)///Cevimeline hydrochloride [USAN]///Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, (2'R,3R)-rel-///Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, cis-///UNII-K9V0CDQ56E///NCGC00181793-01///LS-145782///Cevimeline HCl 1/2H2O///D00661///SND 5008, AF-102B, FKS-508///UNII-P81Q6V85NP///DB00185///CID83898///SNK-508///SND-5008///PubChem19118///SCHEMBL188381///CHEMBL1200362///CTK8E6849///ZINC10163///CID83927",null,137510,{"$nulls":3},"C10H17NOS","HMDB61079///HMDB61081","http://www.hmdb.ca/metabolites/HMDB61079///http://www.hmdb.ca/metabolites/HMDB61081",null,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1","WUTYZMFRCNBCHQ-PSASIEDQSA-N",{"$nulls":6},199.103085164,"Cevimeline","InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3","WUTYZMFRCNBCHQ-UHFFFAOYSA-N","InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1","WUTYZMFRCNBCHQ-PSASIEDQSA-N",0,1,0,83898,"http://pubchem.ncbi.nlm.nih.gov/compound/83898","hmdb","Cevimeline///107233-08-9///Fks 508///Cevimeline (INN)///Cevimeline [INN]///C10H17NOS///Evoxac///Saligren///AC1L36EF///Cevimeline hydrochloride///FKS-508///BIDD:GT0265///HSDB 7286///Cevimeline.HCl///Cevimeline HCl///AF-102B///LS-172037///Saligren (TN)///Evoxac (TN)///D07667///AF102B///AC1OCEXD///AF 102B///AC1NR4MS///SNI-2011///2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine///AC1L36GD///(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]///Sni 2011///Cevimeline hydrochloride (USAN)///Cevimeline hydrochloride [USAN]///Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, (2'R,3R)-rel-///Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, cis-///UNII-K9V0CDQ56E///NCGC00181793-01///LS-145782///Cevimeline HCl 1/2H2O///D00661///SND 5008, AF-102B, FKS-508///UNII-P81Q6V85NP///DB00185///CID83898///SNK-508///SND-5008///PubChem19118///SCHEMBL188381///CHEMBL1200362///CTK8E6849///ZINC10163///CID83927",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
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4116.01611328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VVRCMNWZFPMXQZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.6230440646E-5,"d":"1.62E-05"},"VVRCMNWZFPMXQZ-UHFFFAOYSA-N",131111,"CHEBI:82490","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82490",null,"C17H12",{"$nulls":3},"InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N",null,"C19454","http://www.genome.jp/dbget-bin/www_bget?C19454",{"$nulls":3},216.093900384,"2-METHYLFLUORANTHENE","InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N","InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N",0,1,0,35702,"http://pubchem.ncbi.nlm.nih.gov/compound/35702","chebi","2-METHYLFLUORANTHENE///Fluoranthene, 2-methyl-///33543-31-6///Fluoranthene, methyl-///CCRIS 6932///BRN 2555957///30997-39-8///METHYLFLUORANTHENE///AC1L1U8Y///CHEBI:82490///CTK1C5630///VVRCMNWZFPMXQZ-UHFFFAOYSA-N///ZINC2009997///CJ-31104///LS-69139///PL001350///DB-048434///FT-0639109///Z3549///C19454",null,131111,"CHEBI:82490","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82490",null,"C17H12",{"$nulls":3},"InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N",null,"C19454","http://www.genome.jp/dbget-bin/www_bget?C19454",{"$nulls":3},216.093900384,"2-METHYLFLUORANTHENE","InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N","InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3","VVRCMNWZFPMXQZ-UHFFFAOYSA-N",0,1,0,35702,"http://pubchem.ncbi.nlm.nih.gov/compound/35702","chebi","2-METHYLFLUORANTHENE///Fluoranthene, 2-methyl-///33543-31-6///Fluoranthene, methyl-///CCRIS 6932///BRN 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(125.02201080322266, 16215.6279296875), (143.07377624511719, 94076.4453125), (144.08110046386719, 25024176.0), (145.08445739746094, 959014.0625), (146.06126403808594, 18694.8515625), (160.075927734375, 201243.5625), (185.10763549804688, 80224.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDUORFDQRFHYBF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0022616929679,"RDUORFDQRFHYBF-UHFFFAOYSA-N",105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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3453.39208984375), (194.10658264160156, 139279.15625), (194.60810852050781, 31708.30859375), (194.98248291015625, 4429.14697265625), (196.60945129394531, 16183.2431640625), (197.048583984375, 4389.09716796875), (201.1138916015625, 3712.324462890625), (203.11140441894531, 14976.4541015625), (205.61520385742188, 4947.23876953125), (211.06477355957031, 6981.62841796875), (217.10443115234375, 37142.09765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XVCXOPIQXLCWFY-MQQKCMAXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.013499554107,"XVCXOPIQXLCWFY-MQQKCMAXSA-N",144204,{"$nulls":3},"C14H16O2",{"$nulls":3},"InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)/b3-2+,5-4+","XVCXOPIQXLCWFY-MQQKCMAXSA-N",{"$nulls":3},"LMFA01030583","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030583",null,216.115029752,"10E,12E-tetradecadiene-4,6-diynoic acid","InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)","XVCXOPIQXLCWFY-UHFFFAOYSA-N","InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)/b3-2+,5-4+","XVCXOPIQXLCWFY-MQQKCMAXSA-N",0,1,0,5312705,"http://pubchem.ncbi.nlm.nih.gov/compound/5312705","lipidmaps","10E,12E-tetradecadiene-4,6-diynoic acid///10,12-Tetradecadiene-4,6-diynoic acid, (E,E)-///LMFA01030583///AC1NSND8///(10E,12E)-tetradeca-10,12-dien-4,6-diynoic acid",null,144204,{"$nulls":3},"C14H16O2",{"$nulls":3},"InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)/b3-2+,5-4+","XVCXOPIQXLCWFY-MQQKCMAXSA-N",{"$nulls":3},"LMFA01030583","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030583",null,216.115029752,"10E,12E-tetradecadiene-4,6-diynoic acid","InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)","XVCXOPIQXLCWFY-UHFFFAOYSA-N","InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-7,12-13H2,1H3,(H,15,16)/b3-2+,5-4+","XVCXOPIQXLCWFY-MQQKCMAXSA-N",0,1,0,5312705,"http://pubchem.ncbi.nlm.nih.gov/compound/5312705","lipidmaps","10E,12E-tetradecadiene-4,6-diynoic acid///10,12-Tetradecadiene-4,6-diynoic acid, (E,E)-///LMFA01030583///AC1NSND8///(10E,12E)-tetradeca-10,12-dien-4,6-diynoic acid",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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25892.525390625), (144.08125305175781, 7040.14013671875), (146.06040954589844, 765099.1875), (147.04464721679688, 25193.2109375), (147.06376647949219, 9201.009765625), (155.07072448730469, 6646.306640625), (157.07637023925781, 217278.234375), (158.06045532226562, 5457563.5), (158.997314453125, 18831.091796875), (159.06405639648438, 181311.515625), (160.07611083984375, 401266.78125), (173.10887145996094, 6915.10205078125), (175.08697509765625, 432225.1875), (176.0904541015625, 8160.4150390625), (176.97233581542969, 12973.794921875), (177.00753784179688, 6484.2900390625), (199.08580017089844, 23640.572265625), (200.11909484863281, 41405.578125), (201.10198974609375, 10123.255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VIIAUOZUUGXERI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00897096128428,"VIIAUOZUUGXERI-UHFFFAOYSA-N",127885,"CHEBI:32771","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32771",null,"C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",{"$nulls":6},199.0644714,"3-Fluoro-DL-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",0,1,0,92100,"http://pubchem.ncbi.nlm.nih.gov/compound/92100","chebi","3-Fluoro-DL-tyrosine///403-90-7///2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///Pardinon///m-Fluoro-DL-tyrosine///3-Fluorotyrosine///3-Fluorotyrosin///m-Ftyr///DL-m-Fluorotyrosine///DL-3-Fluorotyrosine///m-Fluorotyrosine///Tyrosine, 3-fluoro-, dl-///Tyrosine, 3-fluoro-///BA 2745///C9H10FNO3///VIIAUOZUUGXERI-UHFFFAOYSA-N///EINECS 206-964-0///NSC 83231///139-26-4///BRN 3204804///3-fluoro-tyrosine///Tyrosine, 3-fluoro-, D-///3-fluoro-4-hydroxy-l-phenylalanine///meta-fluorotyrosine///m-Fluorotyrosine, DL-///ACMC-209otx///DL-Tyrosine, 3-fluoro-///AC1L3NF1///WLN: QVYZ1R DQ CF///ACMC-1B2C7///Bio-0619///F4505_SIGMA///SCHEMBL274650///3-fluorotyrosine, (D)-isomer///3-fluorotyrosine, (DL)-isomer///CHEBI:32771///CTK3J1784///3-Fluoro-4-hydroxyphenylalanine #///NSC83231///2704AE///3-fluoro-4-hydroxy-DL-phenylalanine///NSC-83231///AKOS005259322///MCULE-9537492620///BRN 5018195///AK158926///AM015631///AM023614///KB-31967///OR003950",null,127885,"CHEBI:32771","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32771",null,"C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",{"$nulls":6},199.0644714,"3-Fluoro-DL-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",0,1,0,92100,"http://pubchem.ncbi.nlm.nih.gov/compound/92100","chebi","3-Fluoro-DL-tyrosine///403-90-7///2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///Pardinon///m-Fluoro-DL-tyrosine///3-Fluorotyrosine///3-Fluorotyrosin///m-Ftyr///DL-m-Fluorotyrosine///DL-3-Fluorotyrosine///m-Fluorotyrosine///Tyrosine, 3-fluoro-, dl-///Tyrosine, 3-fluoro-///BA 2745///C9H10FNO3///VIIAUOZUUGXERI-UHFFFAOYSA-N///EINECS 206-964-0///NSC 83231///139-26-4///BRN 3204804///3-fluoro-tyrosine///Tyrosine, 3-fluoro-, D-///3-fluoro-4-hydroxy-l-phenylalanine///meta-fluorotyrosine///m-Fluorotyrosine, DL-///ACMC-209otx///DL-Tyrosine, 3-fluoro-///AC1L3NF1///WLN: QVYZ1R DQ CF///ACMC-1B2C7///Bio-0619///F4505_SIGMA///SCHEMBL274650///3-fluorotyrosine, (D)-isomer///3-fluorotyrosine, (DL)-isomer///CHEBI:32771///CTK3J1784///3-Fluoro-4-hydroxyphenylalanine #///NSC83231///2704AE///3-fluoro-4-hydroxy-DL-phenylalanine///NSC-83231///AKOS005259322///MCULE-9537492620///BRN 5018195///AK158926///AM015631///AM023614///KB-31967///OR003950",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
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0.00054857990946]",0.00732030141681,"RDUORFDQRFHYBF-UHFFFAOYSA-N",105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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[217,2.2817703,6597196.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.132621765136719, 3058.922119140625), (51.023990631103516, 3277.322998046875), (59.061351776123047, 105322.21875), (59.063995361328125, 5357.85693359375), (60.044948577880859, 8266.3984375), (60.881034851074219, 3295.36279296875), (61.214946746826172, 3956.407470703125), (67.758377075195312, 3198.29541015625), (73.758583068847656, 3748.7939453125), (74.060470581054688, 16924.375), (83.523590087890625, 3980.83935546875), (86.737846374511719, 3821.5703125), (91.75384521484375, 5543.99072265625), (93.944259643554688, 3907.971923828125), (100.03994750976562, 7531.4423828125), (103.05453491210938, 7036.73583984375), (108.83059692382812, 3955.36328125), (115.05467224121094, 6967.1552734375), (117.25627136230469, 5114.98876953125), (118.06524658203125, 7308.64306640625), (120.72984313964844, 4441.5869140625), (130.06546020507812, 318267.5625), (131.06869506835938, 5586.50927734375), (132.04505920410156, 38076.46484375), (132.08099365234375, 49675.33203125), (134.68202209472656, 4816.6787109375), (144.08090209960938, 6582.28955078125), (146.06033325195312, 406224.0), (147.06326293945312, 16597.240234375), (156.07875061035156, 9597.8212890625), (156.09077453613281, 7534.05078125), (157.076416015625, 129814.1875), (158.06037902832031, 2981843.0), (159.0660400390625, 172944.40625), (159.09062194824219, 47086.1015625), (160.07598876953125, 725335.5), (172.07492065429688, 6460.00341796875), (175.08686828613281, 258908.875), (176.97230529785156, 9815.431640625), (177.10218811035156, 6401.01513671875), (183.0916748046875, 27529.69140625), (188.09468078613281, 432440.375), (188.59646606445312, 39178.25390625), (199.08763122558594, 14973.1171875), (200.11866760253906, 123458.140625), (201.1031494140625, 24826.708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VIIAUOZUUGXERI-SSDOTTSWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00677092774082,"VIIAUOZUUGXERI-SSDOTTSWSA-N",127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
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[217,3.0121604,40575732,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.564861297607422, 29343.9296875), (63.854427337646484, 19204.369140625), (74.060951232910156, 884067.8125), (102.53376007080078, 22398.2109375), (117.07007598876953, 88109.1328125), (143.07406616210938, 32207.345703125), (144.08120727539062, 17000880.0), (145.08451843261719, 629349.5625), (160.07575988769531, 41292.15625), (169.85755920410156, 22592.8046875), (185.1077880859375, 32966.73046875), (187.86459350585938, 22710.7109375), (202.36341857910156, 21504.65625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDUORFDQRFHYBF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00206361586011,"RDUORFDQRFHYBF-UHFFFAOYSA-N",105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,105729,{"$nulls":3},"C13H16N2O",{"$nulls":3},"InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",{"$nulls":6},216.126263132,"Adrenoglomerulotropin","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N","InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3","RDUORFDQRFHYBF-UHFFFAOYSA-N",0,1,0,71028,"http://pubchem.ncbi.nlm.nih.gov/compound/71028","wikidata","Adrenoglomerulotropin///MMTC///1210-56-6///CHEMBL221811///RDUORFDQRFHYBF-UHFFFAOYSA-N///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline///BRN 0747865///9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///ST50340283///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-2-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline///6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole///1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-1-methyl-///Ash///Mmthc///6-METHOXY-1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE///6-Methoxytetrahydroharman///AC1L2FED///ChemDiv1_000195///Oprea1_020374///Oprea1_696504///SCHEMBL356345///Aldosterone-stimulating hormone///IFLab1_001355///CTK8G1153///HMS587I19///AC1Q5862///BDBM50194444///DNC011272///6-Methoxy-1,2,3,4-tetrahydroharman///AKOS004116723///AKOS022506354///CCG-103193///MCULE-5422247996///IDI1_009222///NCGC00163367-01///BAS 01256194///PL003635///PL043121///LS-133680///EU-0066833///5-23-12-00070 (Beilstein Handbook Reference)///1-Methyl-6-methoxy-1,2, 3,4-tetrahydro-2-carboline///6-methoxy-1-methyl-1,2,3,4-tetrahydrobeta-carboline///1-Methyl-6-methoxy-1,2,3,4-tetrahydro-.beta.-carboline///6-Methoxy-1-methyl-1,2,3,4-tetrahydro-.beta.-carboline///.beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-1-methyl-///6-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
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major species at pH 7.3.///The 6-hydroxy derivative of pseudooxynicotine.","C10H14N2O2",{"$nulls":3},"InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N",null,"C01297","http://www.genome.jp/dbget-bin/www_bget?C01297",null,null,"CPD-107",194.105527688,"6-Hydroxypseudooxynicotine","InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N","InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N",0,1,0,439476,"http://pubchem.ncbi.nlm.nih.gov/compound/439476","chebi///metacyc","6-Hydroxypseudooxynicotine///1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one///1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one///(3-Methylamino-propyl)-(6-hydroxy-pyridyl-(3))-ketone///HNM///AC1L97F5///CHEBI:37754///5-[4-(methylamino)butanoyl]-1H-pyridin-2-one///C01297",null,122465,"CHEBI:58682///CHEBI:37754","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37754","An organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3.///The 6-hydroxy derivative of pseudooxynicotine.","C10H14N2O2",{"$nulls":3},"InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N",null,"C01297","http://www.genome.jp/dbget-bin/www_bget?C01297",null,null,"CPD-107",194.105527688,"6-Hydroxypseudooxynicotine","InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N","InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)","UMLOUOBDBGOHHR-UHFFFAOYSA-N",0,1,0,439476,"http://pubchem.ncbi.nlm.nih.gov/compound/439476","chebi///metacyc","6-Hydroxypseudooxynicotine///1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one///1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one///(3-Methylamino-propyl)-(6-hydroxy-pyridyl-(3))-ketone///HNM///AC1L97F5///CHEBI:37754///5-[4-(methylamino)butanoyl]-1H-pyridin-2-one///C01297",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
[217,2.1761275,17156558,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.484588623046875, 7845.6396484375), (59.058540344238281, 15792.8837890625), (59.0614013671875, 382951.0), (60.045494079589844, 14271.4892578125), (62.328544616699219, 7736.86669921875), (68.050430297851562, 42781.48828125), (70.029754638671875, 129896.75), (72.081405639648438, 15569.767578125), (73.363655090332031, 9299.2626953125), (74.024589538574219, 516753.28125), (74.028900146484375, 18190.578125), (85.077079772949219, 107396.4453125), (87.056129455566406, 78745.2890625), (88.040138244628906, 2193837.0), (89.043540954589844, 40351.76171875), (89.375076293945312, 8570.9658203125), (97.040435791015625, 39974.9765625), (98.024528503417969, 13724.486328125), (98.060569763183594, 11668.638671875), (99.008270263671875, 77767.296875), (111.05593872070312, 213430.015625), (112.04044342041016, 14325.5771484375), (115.05084228515625, 19183.57421875), (116.03484344482422, 187518.609375), (117.01906585693359, 18481.017578125), (129.06617736816406, 100650.484375), (130.05038452148438, 231628.15625), (130.08653259277344, 97972.2578125), (134.04530334472656, 206532.9375), (140.03453063964844, 187803.8125), (140.04315185546875, 9993.060546875), (157.06126403808594, 162620.484375), (157.07147216796875, 9052.9384765625), (158.04541015625, 177027.90625), (172.09819030761719, 18746.216796875), (175.07191467285156, 1428786.5), (176.09359741210938, 10085.826171875), (193.00106811523438, 9804.1904296875), (208.6820068359375, 11214.2080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IDCDKEUBOYQTFY-NGNAIVRQSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.96314693447e-06,"d":"8.96E-06"},"IDCDKEUBOYQTFY-NGNAIVRQSA-N",47029,{"$nulls":3},"C12H18O2",{"$nulls":3},"InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2/b2-1-,8-6-","IDCDKEUBOYQTFY-NGNAIVRQSA-N",{"$nulls":3},"LMFA07040037","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07040037",null,194.130679816,"Cucujolide IX","InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2","IDCDKEUBOYQTFY-UHFFFAOYSA-N","InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2/b2-1-,8-6-","IDCDKEUBOYQTFY-NGNAIVRQSA-N",0,1,0,10976366,"http://pubchem.ncbi.nlm.nih.gov/compound/10976366","lipidmaps","Cucujolide IX///3Z,6Z-Dodecadien-12-olide///(4Z,7Z)-1-oxacyclotrideca-4,7-dien-2-one///SCHEMBL8918656///oxacyclotrideca-4,7-dien-2-one///LMFA07040037///(3Z,6Z)-12-Hydroxy-3,6-dodecadienoic acid lactone",null,47029,{"$nulls":3},"C12H18O2",{"$nulls":3},"InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2/b2-1-,8-6-","IDCDKEUBOYQTFY-NGNAIVRQSA-N",{"$nulls":3},"LMFA07040037","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07040037",null,194.130679816,"Cucujolide IX","InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2","IDCDKEUBOYQTFY-UHFFFAOYSA-N","InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-2,6,8H,3-5,7,9-11H2/b2-1-,8-6-","IDCDKEUBOYQTFY-NGNAIVRQSA-N",0,1,0,10976366,"http://pubchem.ncbi.nlm.nih.gov/compound/10976366","lipidmaps","Cucujolide IX///3Z,6Z-Dodecadien-12-olide///(4Z,7Z)-1-oxacyclotrideca-4,7-dien-2-one///SCHEMBL8918656///oxacyclotrideca-4,7-dien-2-one///LMFA07040037///(3Z,6Z)-12-Hydroxy-3,6-dodecadienoic acid lactone",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
[217,2.0062672,2769542,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.825569152832031, 1507.2850341796875), (51.272708892822266, 1422.9635009765625), (52.276584625244141, 1612.0079345703125), (55.055271148681641, 2445.60888671875), (55.935401916503906, 1810.0556640625), (59.058540344238281, 2303.283935546875), (59.061435699462891, 54590.46875), (59.2464599609375, 1575.713623046875), (60.045291900634766, 2040.5948486328125), (68.050430297851562, 4534.68603515625), (69.058036804199219, 1696.958984375), (70.029815673828125, 15953.68359375), (72.081619262695312, 7574.2001953125), (73.762886047363281, 1611.2037353515625), (74.024566650390625, 81182.5078125), (74.061050415039062, 1948.138427734375), (85.07696533203125, 17753.841796875), (87.056121826171875, 9785.23828125), (88.040138244628906, 345324.8125), (89.043411254882812, 3518.741455078125), (90.948448181152344, 1982.6688232421875), (97.040473937988281, 2773.61767578125), (99.0086669921875, 13161.3623046875), (99.910324096679688, 1969.185546875), (111.04500579833984, 2225.82568359375), (111.05574798583984, 31050.455078125), (115.05152893066406, 4297.1044921875), (116.03478240966797, 28019.44921875), (117.01899719238281, 2796.623046875), (120.88036346435547, 1948.3154296875), (129.06602478027344, 22540.396484375), (130.05023193359375, 34081.3203125), (130.08699035644531, 13830.306640625), (134.04527282714844, 30090.56640625), (135.90391540527344, 2147.303466796875), (140.03453063964844, 31988.5078125), (157.06101989746094, 22894.654296875), (158.04570007324219, 29993.87890625), (160.07730102539062, 2352.836181640625), (172.09735107421875, 3060.8037109375), (175.07188415527344, 223495.15625), (176.07687377929688, 2960.769287109375), (217.07228088378906, 4519.7275390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FOSCFYGDBSMRFI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.71875472039e-05,"d":"3.72E-05"},"FOSCFYGDBSMRFI-UHFFFAOYSA-N",30394,{"$nulls":3},"C12H18O2","HMDB35801","http://www.hmdb.ca/metabolites/HMDB35801",null,"InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"p-Mentha-1(7),5-diene-2-ol acetate","InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N",0,1,0,101413668,"http://pubchem.ncbi.nlm.nih.gov/compound/101413668","hmdb","p-Mentha-1(7),5-diene-2-ol acetate",null,30394,{"$nulls":3},"C12H18O2","HMDB35801","http://www.hmdb.ca/metabolites/HMDB35801",null,"InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N",{"$nulls":6},194.130679816,"p-Mentha-1(7),5-diene-2-ol acetate","InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3","FOSCFYGDBSMRFI-UHFFFAOYSA-N",0,1,0,101413668,"http://pubchem.ncbi.nlm.nih.gov/compound/101413668","hmdb","p-Mentha-1(7),5-diene-2-ol acetate",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
[217,1.6511669,2514743,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.112312316894531, 1813.4466552734375), (55.055179595947266, 3489.2470703125), (56.763904571533203, 1428.19970703125), (58.804019927978516, 1416.2269287109375), (59.061431884765625, 48787.41796875), (60.045459747314453, 2223.99609375), (60.064785003662109, 1698.814697265625), (62.889472961425781, 1680.7230224609375), (67.213966369628906, 1810.970947265625), (68.050521850585938, 4217.662109375), (70.029762268066406, 13406.8759765625), (70.065902709960938, 2752.383544921875), (72.081672668457031, 13066.9814453125), (74.024604797363281, 60534.83984375), (74.06103515625, 2655.9306640625), (76.136695861816406, 2129.674072265625), (82.994926452636719, 1645.9107666015625), (84.96038818359375, 2891.406005859375), (85.076957702636719, 10704.5361328125), (87.056045532226562, 11556.0009765625), (88.040130615234375, 280108.90625), (89.043464660644531, 3067.313720703125), (94.688262939453125, 2007.6097412109375), (98.024375915527344, 2304.367431640625), (99.008613586425781, 9892.626953125), (100.04001617431641, 2824.7919921875), (111.05598449707031, 33207.19140625), (115.05076599121094, 3327.353271484375), (116.03488922119141, 26317.212890625), (117.01887512207031, 3350.436767578125), (129.06596374511719, 15064.28515625), (130.050537109375, 35601.59375), (130.0660400390625, 7675.6201171875), (130.08720397949219, 9892.6962890625), (130.91668701171875, 2231.153076171875), (134.03555297851562, 3181.692138671875), (134.04508972167969, 25512.076171875), (140.03472900390625, 22096.546875), (157.06097412109375, 19897.908203125), (158.04780578613281, 20072.654296875), (158.06106567382812, 19375.2109375), (172.09748840332031, 2365.573486328125), (175.07191467285156, 174801.75), (176.07191467285156, 4495.7294921875), (217.06941223144531, 12929.8251953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KHVZXXWDPSCGEK-MGVQOFIGSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0320459279675,"KHVZXXWDPSCGEK-MGVQOFIGSA-N",61331,"CHEBI:85005///CHEBI:84310","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85005///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84310","An alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3.///An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3.","C9H13NO4",{"$nulls":3},"InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1","KHVZXXWDPSCGEK-MGVQOFIGSA-N",{"$nulls":5},"CPD-17509",199.084457896,"Anticapsin","InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)","KHVZXXWDPSCGEK-UHFFFAOYSA-N","InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1","KHVZXXWDPSCGEK-MGVQOFIGSA-N",0,1,0,11769495,"http://pubchem.ncbi.nlm.nih.gov/compound/11769495","chebi///metacyc","Anticapsin///UNII-75PQ0DZ8R2///75PQ0DZ8R2///NSC 177854///28978-07-6///3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///CHEBI:85005///ZINC1725124///C20941///7-Oxabicyclo(4.1.0)heptane-2-propanoic acid, alpha-amino-5-oxo-, (1R-(1alpha,2beta(S*),6alpha))-",null,61331,"CHEBI:85005///CHEBI:84310","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85005///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84310","An alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3.///An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3.","C9H13NO4",{"$nulls":3},"InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1","KHVZXXWDPSCGEK-MGVQOFIGSA-N",{"$nulls":5},"CPD-17509",199.084457896,"Anticapsin","InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)","KHVZXXWDPSCGEK-UHFFFAOYSA-N","InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1","KHVZXXWDPSCGEK-MGVQOFIGSA-N",0,1,0,11769495,"http://pubchem.ncbi.nlm.nih.gov/compound/11769495","chebi///metacyc","Anticapsin///UNII-75PQ0DZ8R2///75PQ0DZ8R2///NSC 177854///28978-07-6///3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///CHEBI:85005///ZINC1725124///C20941///7-Oxabicyclo(4.1.0)heptane-2-propanoic acid, alpha-amino-5-oxo-, (1R-(1alpha,2beta(S*),6alpha))-",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
[217,1.4779022,2218270.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.2584228515625, 1561.068603515625), (55.772193908691406, 1572.394775390625), (55.935478210449219, 3582.153564453125), (59.061473846435547, 43273.01953125), (68.050399780273438, 2616.87841796875), (70.029739379882812, 11171.0234375), (70.06610107421875, 2161.66943359375), (72.081764221191406, 7636.26220703125), (74.024627685546875, 63780.98046875), (80.276565551757812, 1486.4395751953125), (85.076866149902344, 10046.939453125), (86.0609130859375, 1766.379150390625), (87.056121826171875, 11129.4228515625), (88.040168762207031, 285975.71875), (89.043685913085938, 2378.23486328125), (94.680496215820312, 2308.21435546875), (97.040725708007812, 2093.980712890625), (98.024589538574219, 2479.73486328125), (99.008689880371094, 12254.2421875), (100.04006958007812, 1902.193115234375), (111.05601501464844, 25665.890625), (115.05068969726562, 4042.49560546875), (116.03521728515625, 20138.82421875), (117.01924133300781, 2897.478515625), (129.066162109375, 13798.3515625), (130.05030822753906, 28271.443359375), (130.06564331054688, 2640.453369140625), (130.08708190917969, 11602.083984375), (134.04518127441406, 29869.205078125), (140.03482055664062, 19329.470703125), (155.071533203125, 2206.763427734375), (157.0616455078125, 17883.611328125), (158.04573059082031, 24121.8515625), (158.05923461914062, 3367.798583984375), (175.07206726074219, 171490.171875), (188.5679931640625, 2155.44140625), (199.08346557617188, 1967.701171875), (199.99806213378906, 3401.88818359375), (217.06961059570312, 9185.556640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OISIGIMXBVOALX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0113386052657,"OISIGIMXBVOALX-UHFFFAOYSA-N",87520,{"$nulls":3},"C9H13NO4","HMDB35177","http://www.hmdb.ca/metabolites/HMDB35177",null,"InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N",{"$nulls":6},199.084457896,"2-Acetyl-6,7-dihydro-6-hydroxy-7-(hydroxymethyl)-1H-azepine-4(5H)-one","InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N","InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N",0,1,0,15847403,"http://pubchem.ncbi.nlm.nih.gov/compound/15847403","hmdb","2-Acetyl-6,7-dihydro-6-hydroxy-7-(hydroxymethyl)-1H-azepine-4(5H)-one",null,87520,{"$nulls":3},"C9H13NO4","HMDB35177","http://www.hmdb.ca/metabolites/HMDB35177",null,"InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N",{"$nulls":6},199.084457896,"2-Acetyl-6,7-dihydro-6-hydroxy-7-(hydroxymethyl)-1H-azepine-4(5H)-one","InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N","InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3","OISIGIMXBVOALX-UHFFFAOYSA-N",0,1,0,15847403,"http://pubchem.ncbi.nlm.nih.gov/compound/15847403","hmdb","2-Acetyl-6,7-dihydro-6-hydroxy-7-(hydroxymethyl)-1H-azepine-4(5H)-one",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
[217,1.3555568,6839368.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061309814453125, 4770.48388671875), (60.543827056884766, 3702.280029296875), (79.407974243164062, 3590.520263671875), (79.65362548828125, 3320.398681640625), (88.040084838867188, 26103.490234375), (100.03829956054688, 3594.398681640625), (108.86833953857422, 3564.446533203125), (130.05027770996094, 15112.7890625), (134.04536437988281, 6775.1865234375), (140.03495788574219, 5301.08447265625), (149.85012817382812, 3615.937255859375), (158.04493713378906, 20217.576171875), (172.09661865234375, 3816.8134765625), (174.98625183105469, 5375.6904296875), (175.0718994140625, 93478.3203125), (176.97264099121094, 6743.59130859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YZMUEWQJIGOEBX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00260466136897,"YZMUEWQJIGOEBX-UHFFFAOYSA-N",151891,"CHEBI:120470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:120470",null,"C11H12N4O",{"$nulls":3},"InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N",{"$nulls":6},216.101111004,"MLS000064102","InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N","InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N",0,1,0,925484,"http://pubchem.ncbi.nlm.nih.gov/compound/925484","chebi","MLS000064102///SMR000075949///4-(2,5-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine///(3-amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone///AC1LI7Z8///cid_925484///CHEMBL1531593///BDBM45392///HMS2336D03///KUC106704N///SDCCGMLS-0043929.P002///KSC-11-212-14///(3-azanyl-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone",null,151891,"CHEBI:120470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:120470",null,"C11H12N4O",{"$nulls":3},"InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N",{"$nulls":6},216.101111004,"MLS000064102","InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N","InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)","YZMUEWQJIGOEBX-UHFFFAOYSA-N",0,1,0,925484,"http://pubchem.ncbi.nlm.nih.gov/compound/925484","chebi","MLS000064102///SMR000075949///4-(2,5-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine///(3-amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone///AC1LI7Z8///cid_925484///CHEMBL1531593///BDBM45392///HMS2336D03///KUC106704N///SDCCGMLS-0043929.P002///KSC-11-212-14///(3-azanyl-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
[217,2.3165177,3139662.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.578659057617188, 2036.7371826171875), (57.944713592529297, 2172.960205078125), (58.512802124023438, 2336.052001953125), (59.060802459716797, 3514.492919921875), (71.579353332519531, 2107.130615234375), (74.060195922851562, 10124.74609375), (77.127655029296875, 1791.7091064453125), (80.986328125, 2197.224609375), (100.03937530517578, 4579.37353515625), (115.05391693115234, 4395.2138671875), (118.06492614746094, 3192.544189453125), (120.19258117675781, 3069.327392578125), (125.80714416503906, 2063.369384765625), (127.54781341552734, 2468.343994140625), (128.95097351074219, 3411.28515625), (130.06538391113281, 181958.34375), (131.06857299804688, 4868.28564453125), (132.04475402832031, 22211.6015625), (132.08108520507812, 18527.39453125), (146.06024169921875, 219935.1875), (147.063232421875, 8923.900390625), (153.936279296875, 2149.29150390625), (155.07009887695312, 4978.7734375), (157.06468200683594, 2784.113525390625), (157.07627868652344, 74979.5390625), (158.06027221679688, 1690568.125), (159.06382751464844, 72654.6171875), (159.0919189453125, 25542.181640625), (160.07585144042969, 298761.09375), (173.08128356933594, 4594.0068359375), (175.08674621582031, 129848.390625), (175.10145568847656, 4690.3134765625), (176.09048461914062, 5149.359375), (176.97250366210938, 11277.0185546875), (183.09280395507812, 12808.5439453125), (188.09495544433594, 10256.8701171875), (194.98353576660156, 3656.811279296875), (199.08724975585938, 4892.34619140625), (200.11849975585938, 55764.875), (201.10365295410156, 13967.5029296875), (216.14228820800781, 2895.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DREVJBVJBRSSDL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000891853138106,"DREVJBVJBRSSDL-UHFFFAOYSA-N",24432,{"$nulls":3},"C9H16N2O2S",{"$nulls":3},"InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N",{"$nulls":6},216.093248752,"Tazolol","InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N","InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N",0,1,0,71721,"http://pubchem.ncbi.nlm.nih.gov/compound/71721","wikidata","Tazolol///39832-48-9///1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol///1-isopropylamino-3-thiazol-2-yloxy-propan-2-ol///RS-6245///Tazololum///Tazolol [INN]///Tazololum [INN-Latin]///AC1L2GOY///AC1Q77N7///SCHEMBL1253225///CHEMBL2111158///CTK1B3668///DREVJBVJBRSSDL-UHFFFAOYSA-N///KST-1A4870///AR-1A0214///DR000403///HE340939///1-isopropylamino-3-(thiazol-2-oxy)-2-propanol///(+-)-1-Isopropylamino-3-(2-thiazoloxy)-2-propanol///1-[(Isopropyl)amino]-3-[(2-thiazyl)oxy]-2-propanol///1-((1-Methylethyl)amino)-3-(2-thiazoyloxy)-2-propanol///2-Propanol, 1-((1-methyleethyl)amino)-3-(2-thiazolyloxy)-///2-Propanol, 1-[(1-methylethyl)amino]-3-(2-thiazolyloxy)-///1-(ISOPROPYLAMINO)-3-(1,3-THIAZOL-2-YLOXY)PROPAN-2-OL///2-Propanol, 1-((1-methyleethyl)amino)-3-(2-thiazolyloxy)-, (+-)-",null,24432,{"$nulls":3},"C9H16N2O2S",{"$nulls":3},"InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N",{"$nulls":6},216.093248752,"Tazolol","InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N","InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3","DREVJBVJBRSSDL-UHFFFAOYSA-N",0,1,0,71721,"http://pubchem.ncbi.nlm.nih.gov/compound/71721","wikidata","Tazolol///39832-48-9///1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol///1-isopropylamino-3-thiazol-2-yloxy-propan-2-ol///RS-6245///Tazololum///Tazolol [INN]///Tazololum [INN-Latin]///AC1L2GOY///AC1Q77N7///SCHEMBL1253225///CHEMBL2111158///CTK1B3668///DREVJBVJBRSSDL-UHFFFAOYSA-N///KST-1A4870///AR-1A0214///DR000403///HE340939///1-isopropylamino-3-(thiazol-2-oxy)-2-propanol///(+-)-1-Isopropylamino-3-(2-thiazoloxy)-2-propanol///1-[(Isopropyl)amino]-3-[(2-thiazyl)oxy]-2-propanol///1-((1-Methylethyl)amino)-3-(2-thiazoyloxy)-2-propanol///2-Propanol, 1-((1-methyleethyl)amino)-3-(2-thiazolyloxy)-///2-Propanol, 1-[(1-methylethyl)amino]-3-(2-thiazolyloxy)-///1-(ISOPROPYLAMINO)-3-(1,3-THIAZOL-2-YLOXY)PROPAN-2-OL///2-Propanol, 1-((1-methyleethyl)amino)-3-(2-thiazolyloxy)-, (+-)-",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H12F3NOSi",{"$nulls":3},"InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",{"$nulls":6},199.064025194,"MSTFA","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",0,1,0,32510,"http://pubchem.ncbi.nlm.nih.gov/compound/32510","chebi","MSTFA///24589-78-4///N-Methyl-N-(trimethylsilyl)trifluoroacetamide///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide///C6H12F3NOSi///ACETAMIDE, 2,2,2-TRIFLUORO-N-METHYL-N-(TRIMETHYLSILYL)-///MSPCIZMDDUQPGJ-UHFFFAOYSA-N///2,2,2-trifluoro-N-methyl-N-trimethylsilylacetamide///EINECS 246-331-6///NSC 339701///MSTFA activated III///BRN 1941550///n-methyl-n-trimethylsilyl trifluoroacetamide///n-methyl-n-trimethylsilyl-trifluoroacetamide///N-Trimethylsilyl-N-methyl trifluoroacetamide///n-methyl-n-(trimethylsilyl)2,2,2-trifluoroacetamide///N-Methyl-N-(trimethylsilyl)trifluoroacetamide, 97%///N-METHYL-N-(TRIMETHYLSILYL)-TRIFLUOROACETAMIDE///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)-Acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide activated III///N-Methyl-N-trimethylsilyltrifluoroacetamide imidazole mixture///ACMC-209tfm///AC1L1NU0///M7891_SIGMA///SCHEMBL231141///394866_ALDRICH///M7891_SIAL///04438_FLUKA///12124_FLUKA///69478_FLUKA///69479_FLUKA///CHEBI:85064///CTK4F3972///n-methyl-n-tms-trifluoroacetamide///ACT09396///ANW-42416///CM9160///MFCD00000411///NSC339701///RW1920///n-methyltrimethylsilyltrifluoracetamide///AKOS005762921///ZINC169743123///MCULE-6277023455///NSC-339701///RP25690///VZ33371///N-Methyl-N-trimethylsilylfluoroacetamide///AK161725",null,76922,"CHEBI:85064","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85064","An N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C6H12F3NOSi",{"$nulls":3},"InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",{"$nulls":6},199.064025194,"MSTFA","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N","InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3","MSPCIZMDDUQPGJ-UHFFFAOYSA-N",0,1,0,32510,"http://pubchem.ncbi.nlm.nih.gov/compound/32510","chebi","MSTFA///24589-78-4///N-Methyl-N-(trimethylsilyl)trifluoroacetamide///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide///C6H12F3NOSi///ACETAMIDE, 2,2,2-TRIFLUORO-N-METHYL-N-(TRIMETHYLSILYL)-///MSPCIZMDDUQPGJ-UHFFFAOYSA-N///2,2,2-trifluoro-N-methyl-N-trimethylsilylacetamide///EINECS 246-331-6///NSC 339701///MSTFA activated III///BRN 1941550///n-methyl-n-trimethylsilyl trifluoroacetamide///n-methyl-n-trimethylsilyl-trifluoroacetamide///N-Trimethylsilyl-N-methyl trifluoroacetamide///n-methyl-n-(trimethylsilyl)2,2,2-trifluoroacetamide///N-Methyl-N-(trimethylsilyl)trifluoroacetamide, 97%///N-METHYL-N-(TRIMETHYLSILYL)-TRIFLUOROACETAMIDE///2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl)-Acetamide///N-Methyl-N-trimethylsilyltrifluoroacetamide activated III///N-Methyl-N-trimethylsilyltrifluoroacetamide imidazole mixture///ACMC-209tfm///AC1L1NU0///M7891_SIGMA///SCHEMBL231141///394866_ALDRICH///M7891_SIAL///04438_FLUKA///12124_FLUKA///69478_FLUKA///69479_FLUKA///CHEBI:85064///CTK4F3972///n-methyl-n-tms-trifluoroacetamide///ACT09396///ANW-42416///CM9160///MFCD00000411///NSC339701///RW1920///n-methyltrimethylsilyltrifluoracetamide///AKOS005762921///ZINC169743123///MCULE-6277023455///NSC-339701///RP25690///VZ33371///N-Methyl-N-trimethylsilylfluoroacetamide///AK161725",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
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06978831///PL021743///SMR000123999///2-Methylpyrimido[1,2-a]benzimidazol-4-ol///ST4074594///EU-0063313///R3915///2-Methylpyrimido[1,2-a]benzimidazol-4-ol #///Pyrimido[1,2-a]benzimidazol-4 -one,2-methyl-///Pyrimido[1,2-a]benzimidazol-4-ol, 2-methyl-///2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one///2-methylpyrimido[1,2-a]benzimidazol-4(10H)-one///SR-01000641272-1///2-Methyl-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one///2-Methylbenzo[4,5]imidazo[1,2-a]pyrimidin-4(1H)-one///A2863/0120722///Pyrimido[1,2-a]benzimidazol-4(1H)-one, 2-methyl- (9CI)///11-methyl-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one///11-METHYL-1,8,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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30880.39453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQPVVWAFTIFKDD-LURJTMIESA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00558481268512,"VQPVVWAFTIFKDD-LURJTMIESA-N",129949,"CHEBI:28092","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28092","A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group.","C8H13N3O3","HMDB60477","http://www.hmdb.ca/metabolites/HMDB60477",null,"InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",{"$nulls":6},199.095691276,"N-(2-Cyanoethyl)-L-glutamine","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)","VQPVVWAFTIFKDD-UHFFFAOYSA-N","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",0,1,0,440920,"http://pubchem.ncbi.nlm.nih.gov/compound/440920","chebi///hmdb","N-(2-Cyanoethyl)-L-glutamine///gamma-Glutamyl-beta-aminopropiononitrile///C06114///AC1L9A6Y///SCHEMBL1533814///CHEBI:28092///gamma-Glutamyl-3-aminopropiononitrile///3-(L-gamma-Glutamylamino)propanenitrile///(2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid",null,129949,"CHEBI:28092","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28092","A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group.","C8H13N3O3","HMDB60477","http://www.hmdb.ca/metabolites/HMDB60477",null,"InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",{"$nulls":6},199.095691276,"N-(2-Cyanoethyl)-L-glutamine","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)","VQPVVWAFTIFKDD-UHFFFAOYSA-N","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1","VQPVVWAFTIFKDD-LURJTMIESA-N",0,1,0,440920,"http://pubchem.ncbi.nlm.nih.gov/compound/440920","chebi///hmdb","N-(2-Cyanoethyl)-L-glutamine///gamma-Glutamyl-beta-aminopropiononitrile///C06114///AC1L9A6Y///SCHEMBL1533814///CHEBI:28092///gamma-Glutamyl-3-aminopropiononitrile///3-(L-gamma-Glutamylamino)propanenitrile///(2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid",null,5793,"WT","WaterND",-384436.966667,148563.304067,-2.58769801251,0.0413395571204,"217.1225@5.84",0.219808784592,5.84]
[217,10.258171,1192969.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.392070770263672, 1522.9249267578125), (59.061313629150391, 24797.392578125), (67.108978271484375, 1665.0399169921875), (74.0609130859375, 32952.24609375), (80.948593139648438, 222084.109375), (87.871185302734375, 1888.6005859375), (90.971824645996094, 2960.47021484375), (90.977256774902344, 62697.05859375), (106.92603302001953, 2628.677978515625), (117.07017517089844, 3371.671875), (132.08084106445312, 3025.5849609375), (144.08094787597656, 723245.0), (145.08448791503906, 39749.02734375), (158.06045532226562, 13566.4384765625), (159.09146118164062, 3468.297119140625), (160.07589721679688, 137315.59375), (185.10772705078125, 2480.661865234375), (200.11842346191406, 10401.369140625), (217.10452270507812, 58319.3515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JHQNGVFZTHPLMQ-BENRWUELSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000300911561355,"JHQNGVFZTHPLMQ-BENRWUELSA-N",188707,null,null,"No description","C12H21ClO",{"$nulls":3},"InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-","JHQNGVFZTHPLMQ-BENRWUELSA-N",{"$nulls":6},216.128092972,"Untitled","InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2","JHQNGVFZTHPLMQ-UHFFFAOYSA-N","InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-","JHQNGVFZTHPLMQ-BENRWUELSA-N",0,0,0,{"$nulls":5},188707,null,null,"No description","C12H21ClO",{"$nulls":3},"InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-","JHQNGVFZTHPLMQ-BENRWUELSA-N",{"$nulls":6},216.128092972,"Untitled","InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2","JHQNGVFZTHPLMQ-UHFFFAOYSA-N","InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-","JHQNGVFZTHPLMQ-BENRWUELSA-N",0,0,0,{"$nulls":5},10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
[217,2.8354512,626657152,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.032192230224609, 294720.25), (56.472316741943359, 529538.75), (58.010528564453125, 310712.53125), (61.220779418945312, 351237.96875), (74.060859680175781, 15577290.0), (79.890571594238281, 425321.53125), (79.895149230957031, 310253.53125), (102.53352355957031, 725288.625), (104.03507995605469, 456038.4375), (117.07020568847656, 2361068.25), (143.07304382324219, 844142.4375), (144.08099365234375, 288824544.0), (145.08447265625, 13524914.0), (154.17033386230469, 346357.6875), (172.09671020507812, 747626.3125), (185.10787963867188, 521511.125), (190.32270812988281, 376513.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMQVQJDDMZUVNL-GUBZILKMSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0216304198225,"OMQVQJDDMZUVNL-GUBZILKMSA-N",185700,null,null,"No description","C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9-,10-/m0/s1","OMQVQJDDMZUVNL-GUBZILKMSA-N",{"$nulls":6},216.13615912,"Untitled","InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3","OMQVQJDDMZUVNL-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9-,10-/m0/s1","OMQVQJDDMZUVNL-GUBZILKMSA-N",0,0,0,{"$nulls":5},185700,null,null,"No description","C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9-,10-/m0/s1","OMQVQJDDMZUVNL-GUBZILKMSA-N",{"$nulls":6},216.13615912,"Untitled","InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3","OMQVQJDDMZUVNL-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9-,10-/m0/s1","OMQVQJDDMZUVNL-GUBZILKMSA-N",0,0,0,{"$nulls":5},1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
[217,3.0071575,84296528,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.226104736328125, 47771.71484375), (56.471599578857422, 84072.78125), (58.927658081054688, 47766.27734375), (59.061145782470703, 69900.3046875), (69.070709228515625, 44797.70703125), (70.033599853515625, 45375.2578125), (74.060890197753906, 1973059.875), (87.417007446289062, 48794.97265625), (93.606399536132812, 47780.140625), (94.614028930664062, 48838.96484375), (102.53341674804688, 80507.671875), (117.07024383544922, 118061.3828125), (121.83876037597656, 54195.04296875), (143.07377624511719, 101232.734375), (144.08099365234375, 38093216.0), (145.08444213867188, 1814567.875), (151.47317504882812, 59322.1875), (158.060791015625, 112059.2890625), (159.09190368652344, 93119.8046875), (160.07623291015625, 208866.671875), (172.09713745117188, 252339.75), (185.10824584960938, 100927.4765625), (200.11903381347656, 90899.6875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HTCUURQJNZBKIA-DKEVHCRPSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.05581036076,"HTCUURQJNZBKIA-DKEVHCRPSA-N",176910,null,null,"No description","C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?,10?/m0/s1","HTCUURQJNZBKIA-DKEVHCRPSA-N",{"$nulls":6},216.13615912,"Untitled","InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)","HTCUURQJNZBKIA-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?,10?/m0/s1","HTCUURQJNZBKIA-DKEVHCRPSA-N",0,0,0,{"$nulls":5},176910,null,null,"No description","C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?,10?/m0/s1","HTCUURQJNZBKIA-DKEVHCRPSA-N",{"$nulls":6},216.13615912,"Untitled","InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)","HTCUURQJNZBKIA-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?,10?/m0/s1","HTCUURQJNZBKIA-DKEVHCRPSA-N",0,0,0,{"$nulls":5},1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
[217,2.4175072,7257547,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.507164001464844, 2913.76171875), (59.062080383300781, 20787.38671875), (71.506576538085938, 3139.665771484375), (72.856582641601562, 3359.81103515625), (72.886436462402344, 2667.858642578125), (78.013954162597656, 2985.72119140625), (82.067878723144531, 2870.343017578125), (86.06103515625, 6722.2080078125), (89.020561218261719, 3243.3671875), (89.637054443359375, 3336.922607421875), (98.976692199707031, 5825.36962890625), (111.04537963867188, 3579.983154296875), (115.05512237548828, 14006.705078125), (118.06600189208984, 6994.52197265625), (130.06546020507812, 310850.625), (131.0689697265625, 6210.43505859375), (132.044677734375, 83297.234375), (132.08116149902344, 55918.3046875), (142.06550598144531, 6317.267578125), (146.06031799316406, 358147.625), (147.04513549804688, 4638.94775390625), (147.06391906738281, 18065.056640625), (154.14437866210938, 5631.8759765625), (156.07894897460938, 7536.7001953125), (157.076416015625, 118179.859375), (158.06034851074219, 2794032.25), (158.99626159667969, 7470.68505859375), (159.06358337402344, 129333.5625), (159.09187316894531, 19936.7109375), (160.075927734375, 1084326.625), (172.07569885253906, 4745.92578125), (173.08062744140625, 4603.17578125), (175.08692932128906, 215205.359375), (176.070556640625, 6382.478515625), (176.08946228027344, 4686.7314453125), (176.97189331054688, 4215.39013671875), (177.00767517089844, 5887.13916015625), (177.10208129882812, 19407.638671875), (183.09190368652344, 7854.42041015625), (188.09341430664062, 8130.7177734375), (194.98268127441406, 5189.2060546875), (199.08633422851562, 5554.11083984375), (200.11836242675781, 59801.87890625), (201.10246276855469, 56698.85546875), (216.14067077636719, 17252.97265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGYCCBLTSWHXIS-SECBINFHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00604838449888,"RGYCCBLTSWHXIS-SECBINFHSA-N",106580,"CHEBI:60458","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60458","Ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.","C12H12N2O2",{"$nulls":3},"InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1","RGYCCBLTSWHXIS-SECBINFHSA-N",{"$nulls":6},216.089877624,"1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid","InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)","RGYCCBLTSWHXIS-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1","RGYCCBLTSWHXIS-SECBINFHSA-N",0,1,0,null,null,"chebi","(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid///(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid",null,106580,"CHEBI:60458","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60458","Ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.","C12H12N2O2",{"$nulls":3},"InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1","RGYCCBLTSWHXIS-SECBINFHSA-N",{"$nulls":6},216.089877624,"1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid","InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)","RGYCCBLTSWHXIS-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1","RGYCCBLTSWHXIS-SECBINFHSA-N",0,1,0,null,null,"chebi","(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid///(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid",null,3157,"WT","WaterND",640331.516667,186892.191428,3.42620797462,0.0140363400851,"217.1048@2.33",0.125603976512,2.33]
[217,2.4175072,7257547,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.507164001464844, 2913.76171875), (59.062080383300781, 20787.38671875), (71.506576538085938, 3139.665771484375), (72.856582641601562, 3359.81103515625), (72.886436462402344, 2667.858642578125), (78.013954162597656, 2985.72119140625), (82.067878723144531, 2870.343017578125), (86.06103515625, 6722.2080078125), (89.020561218261719, 3243.3671875), (89.637054443359375, 3336.922607421875), (98.976692199707031, 5825.36962890625), (111.04537963867188, 3579.983154296875), (115.05512237548828, 14006.705078125), (118.06600189208984, 6994.52197265625), (130.06546020507812, 310850.625), (131.0689697265625, 6210.43505859375), (132.044677734375, 83297.234375), (132.08116149902344, 55918.3046875), (142.06550598144531, 6317.267578125), (146.06031799316406, 358147.625), (147.04513549804688, 4638.94775390625), (147.06391906738281, 18065.056640625), (154.14437866210938, 5631.8759765625), (156.07894897460938, 7536.7001953125), (157.076416015625, 118179.859375), (158.06034851074219, 2794032.25), (158.99626159667969, 7470.68505859375), (159.06358337402344, 129333.5625), (159.09187316894531, 19936.7109375), (160.075927734375, 1084326.625), (172.07569885253906, 4745.92578125), (173.08062744140625, 4603.17578125), (175.08692932128906, 215205.359375), (176.070556640625, 6382.478515625), (176.08946228027344, 4686.7314453125), (176.97189331054688, 4215.39013671875), (177.00767517089844, 5887.13916015625), (177.10208129882812, 19407.638671875), (183.09190368652344, 7854.42041015625), (188.09341430664062, 8130.7177734375), (194.98268127441406, 5189.2060546875), (199.08633422851562, 5554.11083984375), (200.11836242675781, 59801.87890625), (201.10246276855469, 56698.85546875), (216.14067077636719, 17252.97265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JILHVDOZTJSMFJ-WEVVVXLNSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000684061788634,"JILHVDOZTJSMFJ-WEVVVXLNSA-N",54914,"CHEBI:79696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79696",null,"C7H9N3O4",{"$nulls":3},"InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+","JILHVDOZTJSMFJ-WEVVVXLNSA-N",null,"C15178","http://www.genome.jp/dbget-bin/www_bget?C15178",{"$nulls":3},199.059305768,"UNII-GV5F88RWEC","InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2","JILHVDOZTJSMFJ-UHFFFAOYSA-N","InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+","JILHVDOZTJSMFJ-WEVVVXLNSA-N",0,1,0,9561686,"http://pubchem.ncbi.nlm.nih.gov/compound/9561686","chebi","UNII-GV5F88RWEC///13641-86-6///GV5F88RWEC///C15178///CHEBI:79696///NSC68646///NSC-68646///5-Nitro-2-furaldehyde N'-(2-hydroxyethyl)hydrazone///5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone",null,54914,"CHEBI:79696","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79696",null,"C7H9N3O4",{"$nulls":3},"InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+","JILHVDOZTJSMFJ-WEVVVXLNSA-N",null,"C15178","http://www.genome.jp/dbget-bin/www_bget?C15178",{"$nulls":3},199.059305768,"UNII-GV5F88RWEC","InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2","JILHVDOZTJSMFJ-UHFFFAOYSA-N","InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+","JILHVDOZTJSMFJ-WEVVVXLNSA-N",0,1,0,9561686,"http://pubchem.ncbi.nlm.nih.gov/compound/9561686","chebi","UNII-GV5F88RWEC///13641-86-6///GV5F88RWEC///C15178///CHEBI:79696///NSC68646///NSC-68646///5-Nitro-2-furaldehyde N'-(2-hydroxyethyl)hydrazone///5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone",null,10103,"WT","WaterND",98728.2081967,38897.3458002,2.53817339373,0.0441896484207,"217.1440@3.74",0.226820268263,3.74]
[217,2.9462696,108957648,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556549072265625, 48429.79296875), (53.216670989990234, 50493.14453125), (55.456119537353516, 53850.46484375), (56.33782958984375, 58823.62890625), (56.340320587158203, 82164.453125), (58.506858825683594, 44164.28125), (69.042221069335938, 47993.15625), (69.07073974609375, 113400.25), (73.468490600585938, 66198.34375), (74.060867309570312, 2860458.25), (75.317764282226562, 55247.61328125), (76.149688720703125, 57397.6015625), (86.096771240234375, 71528.875), (88.764450073242188, 68905.40625), (91.150474548339844, 55080.55859375), (104.03448486328125, 236270.703125), (109.37137603759766, 57895.8046875), (115.05435943603516, 102095.1796875), (117.07014465332031, 301063.1875), (143.07284545898438, 83980.9453125), (144.08099365234375, 50638364.0), (145.08453369140625, 2383189.5), (145.09552001953125, 65027.56640625), (172.09672546386719, 782328.0), (185.10804748535156, 88282.6171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZKBBUZRGPULIRN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0350726794185,"ZKBBUZRGPULIRN-UHFFFAOYSA-N",154500,{"$nulls":3},"C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N",{"$nulls":6},216.13615912,"Diethyl diethylmalonate","InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N",0,1,0,66165,"http://pubchem.ncbi.nlm.nih.gov/compound/66165","wikidata","Diethyl diethylmalonate///77-25-8///Diethyl 2,2-diethylmalonate///Diethylmalonic ester///Diethylmalonate diethyl ester///Diethylmalonic acid diethyl ester///Propanedioic acid, diethyl-, diethyl ester///Diethylmalonic acid, diethyl ester///ZKBBUZRGPULIRN-UHFFFAOYSA-N///Propanedioic acid, 2,2-diethyl-, 1,3-diethyl ester///diethyl 2,2-diethylpropanedioate///Diethyldiethylmalonate///Diethyl=diethylmalonate///ACMC-209p8s///DIethyl-DIETHYLMALONATE///AC1L24RQ///UNII-CEH13944YQ///KSC644C0H///Diethyl Diethylmalonate Diethyl///156817_ALDRICH///AC1Q322K///CEH13944YQ///Diethyl 2,2-diethylmalonate #///SCHEMBL1244565///CTK5E4103///Diethyl 3,3-pentanedicarboxylate///NSC8710///diethyl-malonic acid diethyl ester///NSC 8710///NSC-8710///ZINC1648195///EINECS 201-016-2///ANW-36986///ZINC01648195///1,3-diethyl 2,2-diethylpropanedioate///AKOS009157408///Malonic acid, diethyl-, diethyl ester///MCULE-9331370148///AJ-28719///AK117211///CJ-05920///CJ-26610///KB-76557///M284///OR011574///OR339878///2,2-diethyl-propanedioic acid diethyl ester///AI3-05640///DB-056197///D0867",null,154500,{"$nulls":3},"C11H20O4",{"$nulls":3},"InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N",{"$nulls":6},216.13615912,"Diethyl diethylmalonate","InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N","InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3","ZKBBUZRGPULIRN-UHFFFAOYSA-N",0,1,0,66165,"http://pubchem.ncbi.nlm.nih.gov/compound/66165","wikidata","Diethyl diethylmalonate///77-25-8///Diethyl 2,2-diethylmalonate///Diethylmalonic ester///Diethylmalonate diethyl ester///Diethylmalonic acid diethyl ester///Propanedioic acid, diethyl-, diethyl ester///Diethylmalonic acid, diethyl ester///ZKBBUZRGPULIRN-UHFFFAOYSA-N///Propanedioic acid, 2,2-diethyl-, 1,3-diethyl ester///diethyl 2,2-diethylpropanedioate///Diethyldiethylmalonate///Diethyl=diethylmalonate///ACMC-209p8s///DIethyl-DIETHYLMALONATE///AC1L24RQ///UNII-CEH13944YQ///KSC644C0H///Diethyl Diethylmalonate Diethyl///156817_ALDRICH///AC1Q322K///CEH13944YQ///Diethyl 2,2-diethylmalonate #///SCHEMBL1244565///CTK5E4103///Diethyl 3,3-pentanedicarboxylate///NSC8710///diethyl-malonic acid diethyl ester///NSC 8710///NSC-8710///ZINC1648195///EINECS 201-016-2///ANW-36986///ZINC01648195///1,3-diethyl 2,2-diethylpropanedioate///AKOS009157408///Malonic acid, diethyl-, diethyl ester///MCULE-9331370148///AJ-28719///AK117211///CJ-05920///CJ-26610///KB-76557///M284///OR011574///OR339878///2,2-diethyl-propanedioic acid diethyl ester///AI3-05640///DB-056197///D0867",null,1189,"WT","WaterND",584575.308733,229813.566591,2.54369364439,0.0438618944326,"217.1051@2.31",0.225883599078,2.31]
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0.00054857990946]",{"v":2.18671243532e-05,"d":"2.19E-05"},"GGBPUPFQFFGKLR-UHFFFAOYSA-N",34651,"CHEBI:123191","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:123191",null,"C11H9N3O",{"$nulls":3},"InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N",{"$nulls":6},199.074561908,"50290-51-2","InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N","InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N",0,1,0,486631,"http://pubchem.ncbi.nlm.nih.gov/compound/486631","chebi","50290-51-2///2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one///2-Methylpyrimido[1,2-a]benzimidazole-4-ol///2-Methyl-benzo[4,5]imidazo[1,2-a]pyrimidin-4-ol///2-methyl-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-one///2-methyl-1,5-dihydropyrimidino[1,2-a]benzimidazol-4-one///AC1LAELH///MLS000123309///CHEMBL1606695///SCHEMBL12395170///STOCK3S-12322///CTK1G7891///CTK8H7871///GDUPORKSABXXOG-UHFFFAOYSA-N///GGBPUPFQFFGKLR-UHFFFAOYSA-N///HMS2458A08///ZINC8677530///4385AE///CCG-21411///CCG-34160///CCG-52014///SBB082834///STK211466///STL044738///ZINC08677530///AKOS000676603///AKOS001261932///AKOS005698084///ZINC100635757///MCULE-5993882345///2-Methyl-4-oxo-1,4a,9-triazafluorene///AK189687///BAS 06978831///PL021743///SMR000123999///2-Methylpyrimido[1,2-a]benzimidazol-4-ol///ST4074594///EU-0063313///R3915///2-Methylpyrimido[1,2-a]benzimidazol-4-ol #///Pyrimido[1,2-a]benzimidazol-4 -one,2-methyl-///Pyrimido[1,2-a]benzimidazol-4-ol, 2-methyl-///2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one///2-methylpyrimido[1,2-a]benzimidazol-4(10H)-one///SR-01000641272-1///2-Methyl-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one///2-Methylbenzo[4,5]imidazo[1,2-a]pyrimidin-4(1H)-one///A2863/0120722///Pyrimido[1,2-a]benzimidazol-4(1H)-one, 2-methyl- (9CI)///11-methyl-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one///11-METHYL-1,8,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE",null,34651,"CHEBI:123191","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:123191",null,"C11H9N3O",{"$nulls":3},"InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N",{"$nulls":6},199.074561908,"50290-51-2","InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N","InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)","GGBPUPFQFFGKLR-UHFFFAOYSA-N",0,1,0,486631,"http://pubchem.ncbi.nlm.nih.gov/compound/486631","chebi","50290-51-2///2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one///2-Methylpyrimido[1,2-a]benzimidazole-4-ol///2-Methyl-benzo[4,5]imidazo[1,2-a]pyrimidin-4-ol///2-methyl-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-one///2-methyl-1,5-dihydropyrimidino[1,2-a]benzimidazol-4-one///AC1LAELH///MLS000123309///CHEMBL1606695///SCHEMBL12395170///STOCK3S-12322///CTK1G7891///CTK8H7871///GDUPORKSABXXOG-UHFFFAOYSA-N///GGBPUPFQFFGKLR-UHFFFAOYSA-N///HMS2458A08///ZINC8677530///4385AE///CCG-21411///CCG-34160///CCG-52014///SBB082834///STK211466///STL044738///ZINC08677530///AKOS000676603///AKOS001261932///AKOS005698084///ZINC100635757///MCULE-5993882345///2-Methyl-4-oxo-1,4a,9-triazafluorene///AK189687///BAS 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acid///C8:2n-1,4///LMFA01030441///AC1NSN35///SCHEMBL8017585///(4Z)-octa-4,7-dienoic acid///AKOS006374766",null,1402,"WT","WaterND",-3717154.19663,1050057.19163,-3.53995403893,0.0122195801463,"141.1022@10.99",0.11544313388,10.99]
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206///1-Epoxyethyl-3,4-epoxycyclohexane///VINYLCYCLOHEXENE DIOXIDE///4-Vinlycyclohexene dioxide///Unox epoxide 206///7-Oxabicyclo[4.1.0]heptane, 3-oxiranyl-///4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///Chissonox 206 monomer///3-Oxiranyl-7-oxabicyclo(4.1.0)heptane///4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///Erla-2270///Erla-2271///3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///EP-206///1,2-Epoxy-4-(epoxyethyl)cyclohexane///Araldite RD 4///3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane///Tissonox 206///Araldite DY 032///3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///CHEBI:59001///Bakelite ERL 4206///Unox 206///Unox EP 206///NSC 54752///Unox 4206///CCRIS 278///Erl 4206///Poly(vinylcyclohexene dioxide)///3-Oxiranyl- 7-oxabicyclo(4.1.0)heptane///RD 4///Vinylcyclohexene dioxide polymer///3-oxiran-2-yl-7-oxabicyclo[4.1.0]heptane///EHPE 3158///EHPE 3300///ERRA 4206///HSDB 4332///4-Vinylcyclohexene dioxide polymer///7-Oxabicyclo(4.1.0)heptane, 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206///1-Epoxyethyl-3,4-epoxycyclohexane///VINYLCYCLOHEXENE DIOXIDE///4-Vinlycyclohexene dioxide///Unox epoxide 206///7-Oxabicyclo[4.1.0]heptane, 3-oxiranyl-///4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///Chissonox 206 monomer///3-Oxiranyl-7-oxabicyclo(4.1.0)heptane///4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///Erla-2270///Erla-2271///3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///EP-206///1,2-Epoxy-4-(epoxyethyl)cyclohexane///Araldite RD 4///3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane///Tissonox 206///Araldite DY 032///3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane///CHEBI:59001///Bakelite ERL 4206///Unox 206///Unox EP 206///NSC 54752///Unox 4206///CCRIS 278///Erl 4206///Poly(vinylcyclohexene dioxide)///3-Oxiranyl- 7-oxabicyclo(4.1.0)heptane///RD 4///Vinylcyclohexene dioxide polymer///3-oxiran-2-yl-7-oxabicyclo[4.1.0]heptane///EHPE 3158///EHPE 3300///ERRA 4206///HSDB 4332///4-Vinylcyclohexene dioxide polymer///7-Oxabicyclo(4.1.0)heptane, 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4-aminophenol.","C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3","ZFIQGRISGKSVAG-UHFFFAOYSA-N",null,"C11206","http://www.genome.jp/dbget-bin/www_bget?C11206",{"$nulls":3},123.068413908,"4-(Methylamino)phenol","InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3","ZFIQGRISGKSVAG-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3","ZFIQGRISGKSVAG-UHFFFAOYSA-N",0,1,0,5931,"http://pubchem.ncbi.nlm.nih.gov/compound/5931","chebi///wikidata","4-(Methylamino)phenol///p-Methylaminophenol///N-Methyl-4-aminophenol///p-(Methylamino)phenol///N-METHYL-P-AMINOPHENOL///4-Methylaminophenol///Paramethylaminophenol///150-75-4///Phenol, 4-(methylamino)-///Phenol, p-(methylamino)-///4-methylamino-phenol///CHEBI:55416///Phenol,4-(methylamino)-///HSDB 4320///ZFIQGRISGKSVAG-UHFFFAOYSA-N///NSC 7311///EINECS 205-768-2///BRN 1363740///Enamine_001032///p-(N-methylamino)phenol///AC1L1LFX///AC1Q7AES///4-(N-methylamino)phenol///N-methyl-4-hydroxyaniline///Epitope 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0.00054857990946]",0.00169645477764,"ARBHCEGTLUXZRX-YNRRLODASA-N",4970,"CHEBI:51922","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51922",null,"C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+","ARBHCEGTLUXZRX-YNRRLODASA-N",null,"C18011","http://www.genome.jp/dbget-bin/www_bget?C18011","LMFA05000563","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000563",null,140.083729624,"7-hydroxy-6-methylhepta-3,5-dienal","InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3","ARBHCEGTLUXZRX-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+","ARBHCEGTLUXZRX-YNRRLODASA-N",0,1,0,25164042,"http://pubchem.ncbi.nlm.nih.gov/compound/25164042","chebi///lipidmaps","7-hydroxy-6-methylhepta-3,5-dienal///(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal///CHEBI:51922///(E,E)-7-hydroxy-6-methylhepta-3,5-dienal///C18011",null,4970,"CHEBI:51922","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51922",null,"C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+","ARBHCEGTLUXZRX-YNRRLODASA-N",null,"C18011","http://www.genome.jp/dbget-bin/www_bget?C18011","LMFA05000563","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000563",null,140.083729624,"7-hydroxy-6-methylhepta-3,5-dienal","InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3","ARBHCEGTLUXZRX-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+","ARBHCEGTLUXZRX-YNRRLODASA-N",0,1,0,25164042,"http://pubchem.ncbi.nlm.nih.gov/compound/25164042","chebi///lipidmaps","7-hydroxy-6-methylhepta-3,5-dienal///(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal///CHEBI:51922///(E,E)-7-hydroxy-6-methylhepta-3,5-dienal///C18011",null,1376,"WT","WaterND",-3314828.12083,1246497.41427,-2.6593140771,0.0375584109155,"141.1022@11.01",0.210211789744,11.01]
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(100.95747375488281, 3118.2724609375), (101.02565765380859, 2949.79296875), (105.11655426025391, 1793.025634765625), (107.01854705810547, 1871.1727294921875), (108.95880889892578, 7060.7861328125), (112.96751403808594, 2864.49853515625), (113.02420806884766, 3746.203857421875), (113.10796356201172, 12157.16796875), (113.96440887451172, 57628.0078125), (114.95687103271484, 7357.8310546875), (115.96479034423828, 2353.646484375), (116.96553802490234, 3526.86474609375), (116.97271728515625, 60814.52734375), (117.93573760986328, 2028.948974609375), (117.96969604492188, 2040.345947265625), (118.03549957275391, 10825.0771484375), (118.94406127929688, 14202.1513671875), (118.96802520751953, 62952.71484375), (119.95138549804688, 6723.6650390625), (126.97235107421875, 9215.646484375), (128.95219421386719, 7228.94091796875), (128.96417236328125, 1734.7762451171875), (130.96733093261719, 2299.368408203125), (131.9747314453125, 26534.361328125), (132.96766662597656, 3892.82666015625), (133.97518920898438, 1921.5748291015625), (139.98880004882812, 14359.2861328125), (140.07095336914062, 3142.257080078125), (140.9517822265625, 62816.90625), (141.01869201660156, 12154.2158203125), (141.06683349609375, 2802.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PXVKYPFROMBALG-VNKDHWASSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.13299321467E-3,"PXVKYPFROMBALG-VNKDHWASSA-N",97798,{"$nulls":3},"C8H12O2","HMDB32311","http://www.hmdb.ca/metabolites/HMDB32311",null,"InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+","PXVKYPFROMBALG-VNKDHWASSA-N",{"$nulls":3},"LMFA07010180","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010180",null,140.083729624,"Sorbyl acetate","InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3","PXVKYPFROMBALG-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+","PXVKYPFROMBALG-VNKDHWASSA-N",0,1,0,5363491,"http://pubchem.ncbi.nlm.nih.gov/compound/5363491","lipidmaps///hmdb","Sorbyl acetate///trans,trans-2,4-Hexadienyl acetate///1516-17-2///2,4-Hexadienyl acetate///2,4-Hexadien-1-ol, acetate///Hexa-2,4-dienyl acetate///2E,4E-Hexadienyl acetate///UNII-5416SJ1T8T///EINECS 216-163-8///[(2E,4E)-hexa-2,4-dienyl] acetate///Acetic acid, 2,4-hexadien-1-ol ester///ACETIC ACID, 2,4-HEXADIENYL ESTER///AI3-32962///2,4-Hexadienylester kyseliny octove [Czech]///57006-69-6///E,E-2,4-Hexadienyl acetate///2,4-Hexadien-1-ol,1-acetate///2,4-Hexadien-1-ol, 1-acetate///AC1NSHTI///Hexa-2,4-dienyl A///PubChem13748///2,4-hexadien-1-ol acetate///FEMA no. 4132///W413201_ALDRICH///547158_ALDRICH///SCHEMBL1302474///SCHEMBL1302475///SCHEMBL15978101///(E,E)-2,4-Hexadienyl acetate///Aceticacid -2,4-hexadienylester///PXVKYPFROMBALG-VNKDHWASSA-N///5416SJ1T8T///ZINC2039490///2,4-Hexadienylester kyseliny octove///LMFA07010180///trans,trans-Hexa-2,4-dienyl acetate///ZINC02039490///AKOS025294573///(2E,4E)-2,4-Hexadienyl acetate #///RP17948///(2E,4E)-hexa-2,4-dien-1-yl acetate///[(2E,4E)-hexa-2,4-dienyl] ethanoate///AN-49362///CJ-32270///LP003362///LS-12204///DB-063911///TC-164924///Acetic acid (2E,4E)-2,4-hexadienyl ester///FT-0610229",null,97798,{"$nulls":3},"C8H12O2","HMDB32311","http://www.hmdb.ca/metabolites/HMDB32311",null,"InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+","PXVKYPFROMBALG-VNKDHWASSA-N",{"$nulls":3},"LMFA07010180","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010180",null,140.083729624,"Sorbyl acetate","InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3","PXVKYPFROMBALG-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+","PXVKYPFROMBALG-VNKDHWASSA-N",0,1,0,5363491,"http://pubchem.ncbi.nlm.nih.gov/compound/5363491","lipidmaps///hmdb","Sorbyl acetate///trans,trans-2,4-Hexadienyl acetate///1516-17-2///2,4-Hexadienyl acetate///2,4-Hexadien-1-ol, acetate///Hexa-2,4-dienyl acetate///2E,4E-Hexadienyl acetate///UNII-5416SJ1T8T///EINECS 216-163-8///[(2E,4E)-hexa-2,4-dienyl] acetate///Acetic acid, 2,4-hexadien-1-ol ester///ACETIC ACID, 2,4-HEXADIENYL ESTER///AI3-32962///2,4-Hexadienylester kyseliny octove [Czech]///57006-69-6///E,E-2,4-Hexadienyl acetate///2,4-Hexadien-1-ol,1-acetate///2,4-Hexadien-1-ol, 1-acetate///AC1NSHTI///Hexa-2,4-dienyl A///PubChem13748///2,4-hexadien-1-ol acetate///FEMA no. 4132///W413201_ALDRICH///547158_ALDRICH///SCHEMBL1302474///SCHEMBL1302475///SCHEMBL15978101///(E,E)-2,4-Hexadienyl acetate///Aceticacid -2,4-hexadienylester///PXVKYPFROMBALG-VNKDHWASSA-N///5416SJ1T8T///ZINC2039490///2,4-Hexadienylester kyseliny octove///LMFA07010180///trans,trans-Hexa-2,4-dienyl acetate///ZINC02039490///AKOS025294573///(2E,4E)-2,4-Hexadienyl acetate #///RP17948///(2E,4E)-hexa-2,4-dien-1-yl acetate///[(2E,4E)-hexa-2,4-dienyl] ethanoate///AN-49362///CJ-32270///LP003362///LS-12204///DB-063911///TC-164924///Acetic acid (2E,4E)-2,4-hexadienyl ester///FT-0610229",null,1790,"WT","WaterND",-913166.83124,313769.162908,-2.91031413915,0.0269693739143,"141.1023@3.54",0.177820194398,3.54]
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23677.40625), (56.965858459472656, 18672.755859375), (57.935794830322266, 3959.536865234375), (58.933845520019531, 1939.955810546875), (58.961788177490234, 10557.1240234375), (59.931224822998047, 10700.7119140625), (67.935844421386719, 40357.73046875), (68.935989379882812, 3724.0087890625), (68.943588256835938, 2988.96533203125), (70.958717346191406, 3452.099365234375), (72.081779479980469, 122975.6953125), (72.93817138671875, 65170.3125), (72.942329406738281, 2189.9541015625), (73.085014343261719, 1881.260009765625), (81.07098388671875, 1968.478515625), (82.014671325683594, 6713.90185546875), (83.253028869628906, 1574.4998779296875), (88.482208251953125, 2102.524169921875), (88.932723999023438, 3227.96044921875), (90.948539733886719, 38654.62890625), (92.711143493652344, 1818.296142578125), (95.086265563964844, 2298.60546875), (98.961967468261719, 3703.53515625), (99.056304931640625, 2700.48388671875), (100.025146484375, 43734.1875), (100.076416015625, 2109.996337890625), (100.95747375488281, 3118.2724609375), (101.02565765380859, 2949.79296875), (105.11655426025391, 1793.025634765625), (107.01854705810547, 1871.1727294921875), (108.95880889892578, 7060.7861328125), (112.96751403808594, 2864.49853515625), (113.02420806884766, 3746.203857421875), (113.10796356201172, 12157.16796875), (113.96440887451172, 57628.0078125), (114.95687103271484, 7357.8310546875), (115.96479034423828, 2353.646484375), (116.96553802490234, 3526.86474609375), (116.97271728515625, 60814.52734375), (117.93573760986328, 2028.948974609375), (117.96969604492188, 2040.345947265625), (118.03549957275391, 10825.0771484375), (118.94406127929688, 14202.1513671875), (118.96802520751953, 62952.71484375), (119.95138549804688, 6723.6650390625), (126.97235107421875, 9215.646484375), (128.95219421386719, 7228.94091796875), (128.96417236328125, 1734.7762451171875), (130.96733093261719, 2299.368408203125), (131.9747314453125, 26534.361328125), (132.96766662597656, 3892.82666015625), (133.97518920898438, 1921.5748291015625), (139.98880004882812, 14359.2861328125), (140.07095336914062, 3142.257080078125), (140.9517822265625, 62816.90625), (141.01869201660156, 12154.2158203125), (141.06683349609375, 2802.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AEJPPSRYXGEVDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.04737869216E-5,"d":"1.05E-05"},"AEJPPSRYXGEVDT-UHFFFAOYSA-N",1629,{"$nulls":3},"C7H9NO","HMDB32492","http://www.hmdb.ca/metabolites/HMDB32492",null,"InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N",{"$nulls":6},123.068413908,"2-Propionylpyrrole","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N",0,1,0,61260,"http://pubchem.ncbi.nlm.nih.gov/compound/61260","hmdb","2-Propionylpyrrole///1073-26-3///1-(1H-Pyrrol-2-yl)propan-1-one///2-Pyrryl ethyl ketone///Ethyl 2-pyrrolyl ketone///1-(2-Pyrrolyl)-1-propanone///alpha-Propionylpyrrole///alpha-Pyrryl ethyl ketone///1-Propanone, 1-(1H-pyrrol-2-yl)-///1-(1H-PYRROL-2-YL)-1-PROPANONE///FEMA No. 3614///1-Propanone, 1-pyrrol-2-yl-///AEJPPSRYXGEVDT-UHFFFAOYSA-N///EINECS 214-026-7///NSC 81353///BRN 0108936///ST51031543///Pyrrole, 2-propionyl///ACMC-20ann6///1H-Pyrrole, 2-propionyl///UNII-HGS11XF57F///AC1L1UV9///HGS11XF57F///1-pyrrol-2-ylpropan-1-one///SCHEMBL261326///Jsp000657///CTK4A5357///NSC81353///ZINC1574407///NSC-81353///ZINC01574407///1-(1H-pyrrol-2-yl)-propan-1-one///1-Propanone,1-(1H-pyrrol-2-yl)-///AKOS009103715///LS-3063///MCULE-8551092494///AK187225///AM802893///AN-19676///HE028706///HE152804///TC-170313///4-21-00-03456 (Beilstein Handbook Reference)///A801671///W-108751",null,1629,{"$nulls":3},"C7H9NO","HMDB32492","http://www.hmdb.ca/metabolites/HMDB32492",null,"InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N",{"$nulls":6},123.068413908,"2-Propionylpyrrole","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","AEJPPSRYXGEVDT-UHFFFAOYSA-N",0,1,0,61260,"http://pubchem.ncbi.nlm.nih.gov/compound/61260","hmdb","2-Propionylpyrrole///1073-26-3///1-(1H-Pyrrol-2-yl)propan-1-one///2-Pyrryl ethyl ketone///Ethyl 2-pyrrolyl ketone///1-(2-Pyrrolyl)-1-propanone///alpha-Propionylpyrrole///alpha-Pyrryl ethyl ketone///1-Propanone, 1-(1H-pyrrol-2-yl)-///1-(1H-PYRROL-2-YL)-1-PROPANONE///FEMA No. 3614///1-Propanone, 1-pyrrol-2-yl-///AEJPPSRYXGEVDT-UHFFFAOYSA-N///EINECS 214-026-7///NSC 81353///BRN 0108936///ST51031543///Pyrrole, 2-propionyl///ACMC-20ann6///1H-Pyrrole, 2-propionyl///UNII-HGS11XF57F///AC1L1UV9///HGS11XF57F///1-pyrrol-2-ylpropan-1-one///SCHEMBL261326///Jsp000657///CTK4A5357///NSC81353///ZINC1574407///NSC-81353///ZINC01574407///1-(1H-pyrrol-2-yl)-propan-1-one///1-Propanone,1-(1H-pyrrol-2-yl)-///AKOS009103715///LS-3063///MCULE-8551092494///AK187225///AM802893///AN-19676///HE028706///HE152804///TC-170313///4-21-00-03456 (Beilstein Handbook Reference)///A801671///W-108751",null,1402,"WT","WaterND",-3717154.19663,1050057.19163,-3.53995403893,0.0122195801463,"141.1022@10.99",0.11544313388,10.99]
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It is widely used in perfumes, lipstick, and many common food flavourings.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030577","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030577",null,140.083729624,"2-OCTYNOIC ACID","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",0,1,0,21872,"http://pubchem.ncbi.nlm.nih.gov/compound/21872","chebi///lipidmaps","2-OCTYNOIC ACID///Oct-2-ynoic acid///2-Octyn-1-oic acid///m-Pentyl propiolate///5663-96-7///Propiolic acid, pentyl-///Propiolic acid, pentyl ester///Pentylpropiolic acid///CHEBI:60295///BQDKCWCMDBMLEH-UHFFFAOYSA-N///EINECS 227-121-3///NSC 75855///BRN 1751225///2-Octynoicacid///ACMC-1APG2///Epitope ID:137475///AC1L2J9S///WLN: 5OV1UU1///2-OA///243868_ALDRICH///SCHEMBL1088244///CTK1H1621///NSC75855///ZINC1701836///LMFA01030577///NSC-75855///AKOS006220769///OR22085///AK324751///LP001603///LS-98161///TC-170356///4-02-00-01714 (Beilstein Handbook Reference)///I14-62856",null,11266,"CHEBI:60295","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60295","Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. 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219-258-2///AI3-11732///2,4-Hexadienoic acid, ethyl ester, (E,E)-///2,4-Hexadienoic acid, ethyl ester, (2E,4E)-///Ethyl trans,trans-2,4-hexadienoate///Sorbic Acid Ethyl Ester///AC1LT3EN///UNII-HSR16USG4D///HSR16USG4D///Ambap2396-84-1///SCHEMBL345935///W245909_ALDRICH///177687_ALDRICH///CHEMBL398921///Jsp004791///CHEBI:72819///OZZYKXXGCOLLLO-TWTPFVCWSA-///NSC8874///OZZYKXXGCOLLLO-UHFFFAOYSA-N///91660-95-6///Ethyl (2E,4E)-2,4-hexadienoate///NSC-8874///ZINC1648290///ZINC01648290///AKOS015915299///LS-2749///(4E)-2,4-Hexadienoic acid ethyl ester///CJ-26656///KB-77242///LP120812///OR000896///R796///2,4-Hexadienoic acid, ethyl ester (9CI)///TC-114019///S0055///(2E,4E)-hexa-2,4-dienoic acid ethyl ester///2,4-Hexadienoic acid, ethyl ester, 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ester, (E,E)-///2,4-Hexadienoic acid, ethyl ester, (2E,4E)-///Ethyl trans,trans-2,4-hexadienoate///Sorbic Acid Ethyl Ester///AC1LT3EN///UNII-HSR16USG4D///HSR16USG4D///Ambap2396-84-1///SCHEMBL345935///W245909_ALDRICH///177687_ALDRICH///CHEMBL398921///Jsp004791///CHEBI:72819///OZZYKXXGCOLLLO-TWTPFVCWSA-///NSC8874///OZZYKXXGCOLLLO-UHFFFAOYSA-N///91660-95-6///Ethyl (2E,4E)-2,4-hexadienoate///NSC-8874///ZINC1648290///ZINC01648290///AKOS015915299///LS-2749///(4E)-2,4-Hexadienoic acid ethyl ester///CJ-26656///KB-77242///LP120812///OR000896///R796///2,4-Hexadienoic acid, ethyl ester (9CI)///TC-114019///S0055///(2E,4E)-hexa-2,4-dienoic acid ethyl ester///2,4-Hexadienoic acid, ethyl ester, (E,E)-)",null,1376,"WT","WaterND",-3314828.12083,1246497.41427,-2.6593140771,0.0375584109155,"141.1022@11.01",0.210211789744,11.01]
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4317///N-Ethyl-2-pyrrolylcarbaldehyde///SCHEMBL5403668///1-Ethyl-2-pyrrolecarboxaldehyde///N-Ethylpyrrole-2-carboxaldehyde///CTK0J7250///SP703///ZINC8728204///Pyrrole-2-carboxaldehyde, 1-ethyl-///4704AH///AR-1C3921///ZINC08728204///1-Ethyl-1H-pyrrole-2-carbaldehyde #///1-Ethyl-1H-pyrrole-2-carboxyaldehyde///AKOS000113863///AJ-58735///AK108213///DA-43232///HE177343///K-6172///F8882-1823",null,25584,{"$nulls":3},"C7H9NO","HMDB36058","http://www.hmdb.ca/metabolites/HMDB36058",null,"InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3","DVLGEHCERRWDIX-UHFFFAOYSA-N",{"$nulls":6},123.068413908,"1-Ethyl-1H-pyrrole-2-carbaldehyde","InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3","DVLGEHCERRWDIX-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3","DVLGEHCERRWDIX-UHFFFAOYSA-N",0,1,0,579338,"http://pubchem.ncbi.nlm.nih.gov/compound/579338","hmdb","1-Ethyl-1H-pyrrole-2-carbaldehyde///1H-Pyrrole-2-carboxaldehyde, 1-ethyl-///2167-14-8///1-Ethyl-2-formylpyrrole///1-Ethyl-1H-pyrrole-2-carboxaldehyde///1-ethylpyrrole-2-carbaldehyde///UNII-51J1CE738Y///N-ETHYL-2-FORMYLPYRROLE///DVLGEHCERRWDIX-UHFFFAOYSA-N///51J1CE738Y///Tea pyrrole///AC1LBAJC///1-Ethylpyrrole-2-aldehyde///AC1Q6Q9H///1-Ethyl-pyrrole-2-aldehyde///1-Ethyl-2-formyl-1H-pyrrole///FEMA No. 4317///N-Ethyl-2-pyrrolylcarbaldehyde///SCHEMBL5403668///1-Ethyl-2-pyrrolecarboxaldehyde///N-Ethylpyrrole-2-carboxaldehyde///CTK0J7250///SP703///ZINC8728204///Pyrrole-2-carboxaldehyde, 1-ethyl-///4704AH///AR-1C3921///ZINC08728204///1-Ethyl-1H-pyrrole-2-carbaldehyde #///1-Ethyl-1H-pyrrole-2-carboxyaldehyde///AKOS000113863///AJ-58735///AK108213///DA-43232///HE177343///K-6172///F8882-1823",null,1402,"WT","WaterND",-3717154.19663,1050057.19163,-3.53995403893,0.0122195801463,"141.1022@10.99",0.11544313388,10.99]
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alcohol///AC1L2BMK///(4-amino phenyl)methanol///Benzyl alcohol, p-amino-///ACMC-1BB7Q///Benzenemethanol, 4-amino-///(4-amino phenyl) methanol///(4-Amino-phenyl)-methanol///(4-Aminophenyl)methanol #///4-AMINOBENYL ALCOHOL///(4-aminophenyl)methan-1-ol///SCHEMBL54121///191558_ALDRICH///AC1Q7C88///07095_FLUKA///CTK3J1853///OTAVA-BB 1271900///KST-1A6865///AC1Q5215///ACT00253///ZINC4271989///EINECS 210-767-5///ANW-34145///AR-1A5437///ZINC04271989///AKOS005203356///AS00548///CM13264///LS10779///PS-6145///RP19518///TRA0072018///AJ-50009///AK-51503///AN-46752///BP-20378///BR-51503///CJ-11787///KB-36504///OR000486///OR175384///SC-05836///AB0007059///DB-014425///TC-062106///TL8004099///A8610///AM20040888///FT-0082905///FT-0617566///ST24044078///M-3518///A833703///I01-0092///I01-8133///W-105016",null,6480,{"$nulls":3},"C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2","AXKGIPZJYUNAIW-UHFFFAOYSA-N",{"$nulls":5},"CPD-13482",123.068413908,"4-Aminobenzyl alcohol","InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2","AXKGIPZJYUNAIW-UHFFFAOYSA-N","InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2","AXKGIPZJYUNAIW-UHFFFAOYSA-N",0,1,0,69331,"http://pubchem.ncbi.nlm.nih.gov/compound/69331","metacyc","4-Aminobenzyl alcohol///623-04-1///(4-Aminophenyl)methanol///4-(Hydroxymethyl)aniline///4-Aminobenzylalcohol///p-Aminobenzyl alcohol///P-aminobenzylalcohol///AXKGIPZJYUNAIW-UHFFFAOYSA-N///SBB063021///4-aminophenylmethanol///4-amino-benzylalcohol///PubChem7480///4-amino benzyl alcohol///4-amino-benzyl alcohol///AC1L2BMK///(4-amino phenyl)methanol///Benzyl alcohol, p-amino-///ACMC-1BB7Q///Benzenemethanol, 4-amino-///(4-amino phenyl) methanol///(4-Amino-phenyl)-methanol///(4-Aminophenyl)methanol #///4-AMINOBENYL ALCOHOL///(4-aminophenyl)methan-1-ol///SCHEMBL54121///191558_ALDRICH///AC1Q7C88///07095_FLUKA///CTK3J1853///OTAVA-BB 1271900///KST-1A6865///AC1Q5215///ACT00253///ZINC4271989///EINECS 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Azoic Red 83///NCI-C02982///p-Kresidin [Czech]///m-Amino-p-cresol, methyl ester///NSC 406904///2-methoxy-5-methyl-aniline///CCRIS 183///2-Amino-p-cresol methyl ether///CHEBI:82307///HSDB 4107///NSC6162///WXWCDTXEKCVRRO-UHFFFAOYSA-N///3-Amino-para-cresol, methyl ether///EINECS 204-419-1///meta-Amino-para-cresol, methyl ether///SBB040483///BRN 0637071///DSSTox_CID_350///DSSTox_RID_75531///DSSTox_GSID_20350///WLN: ZR C1 FO1///2-methoxy-5-methylphenylamine///CAS-120-71-8///para cresidine///2-amino -4-methylanisole///5-methyl-2-methoxyaniline///AC1L1R0M///AC1Q45MF///AC1Q49JL///AC1Q53AF",null,2888,"WT","WaterND",-675516.558833,233064.512098,-2.89841019876,0.0273912244927,"155.1180@3.32",0.178833189039,3.32]
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a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,1886,"WT","WaterND",-716921.191833,223568.33022,-3.20672069756,0.0184430924176,"155.1181@3.52",0.146721442689,3.52]
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1-(1-ethyl-1H-pyrrol-2-yl)-Ethanone",null,43694,{"$nulls":3},"C8H11NO","HMDB29759","http://www.hmdb.ca/metabolites/HMDB29759",null,"InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3","HQADRFRTIALOCB-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"2-Acetyl-1-ethylpyrrole","InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3","HQADRFRTIALOCB-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3","HQADRFRTIALOCB-UHFFFAOYSA-N",0,1,0,61988,"http://pubchem.ncbi.nlm.nih.gov/compound/61988","hmdb","2-Acetyl-1-ethylpyrrole///39741-41-8///N-Ethyl-2-acetylpyrrole///1-(1-Ethyl-1H-pyrrol-2-yl)ethanone///1-(1-Ethylpyrrol-2-yl)ethanone///1-Ethyl-2-acetylpyrrole///UNII-VX0ULZ3H4U///1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one///Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)-///n-ethyl-2-acetyl pyrrole///ZINC01850460///1-Ethyl-2-acetylazole///ACMC-1AJHR///VX0ULZ3H4U///1-Ethyl-2-acetyl pyrrole///AC1L1WA4///KSC494S1J///2-Acetyl-1-ethyl-1H-pyrrole///FEMA No. 3147///SCHEMBL3504148///Jsp006892///1-N-Ethylpyrrole-2-yl ethanone///CTK3J4914///ZINC1850460///ANW-29160///SBB066753///AKOS006343942///VP60108///AJ-32041///AK-87978///CJ-07220///CJ-30476///HE000645///HE170857///KB-67978///M757///AB1005945///DB-049475///ST2414911///TR-015864///FT-0639571///C-5141///I11-0040///Q-100460///2-Acetyl-1-ethylpyrrole; 1-(1-ethyl-1H-pyrrol-2-yl)-Ethanone",null,2888,"WT","WaterND",-675516.558833,233064.512098,-2.89841019876,0.0273912244927,"155.1180@3.32",0.178833189039,3.32]
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(153.9564208984375, 7944.29150390625), (154.05018615722656, 7393.783203125), (154.95742797851562, 3272.877197265625), (155.03373718261719, 2698.66015625), (155.07044982910156, 10744.6357421875), (155.08181762695312, 3195.435791015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YMMXHEYLRHNXAB-RMKNXTFCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00258354811071,"YMMXHEYLRHNXAB-RMKNXTFCSA-N",148569,{"$nulls":3},"C8H14N2O",{"$nulls":3},"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+","YMMXHEYLRHNXAB-RMKNXTFCSA-N",{"$nulls":6},154.110613068,"MILAMELINE","InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3","YMMXHEYLRHNXAB-UHFFFAOYSA-N","InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+","YMMXHEYLRHNXAB-RMKNXTFCSA-N",0,1,0,9571002,"http://pubchem.ncbi.nlm.nih.gov/compound/9571002","wikidata","MILAMELINE///UNII-R9X77R42FN///CHEMBL151938///Milameline [INN]///139886-32-1///SCHEMBL195143///R9X77R42FN///BDBM50066079///ZINC36288991///AKOS006333625///L001376///(E)-1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxaldehyde O-methyloxime///3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-methyl-, O-methyloxime, (E)-",null,148569,{"$nulls":3},"C8H14N2O",{"$nulls":3},"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+","YMMXHEYLRHNXAB-RMKNXTFCSA-N",{"$nulls":6},154.110613068,"MILAMELINE","InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3","YMMXHEYLRHNXAB-UHFFFAOYSA-N","InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+","YMMXHEYLRHNXAB-RMKNXTFCSA-N",0,1,0,9571002,"http://pubchem.ncbi.nlm.nih.gov/compound/9571002","wikidata","MILAMELINE///UNII-R9X77R42FN///CHEMBL151938///Milameline [INN]///139886-32-1///SCHEMBL195143///R9X77R42FN///BDBM50066079///ZINC36288991///AKOS006333625///L001376///(E)-1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxaldehyde O-methyloxime///3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-methyl-, O-methyloxime, (E)-",null,4766,"WT","WaterND",-1474820.38541,383606.553729,-3.84461728057,0.00851307605438,"155.1181@2.57",0.0932614395398,2.57]
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0.00054857990946]",0.00189131435663,"JVVRCYWZTJLJSG-UHFFFAOYSA-N",58204,{"$nulls":3},"C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-(Dimethylamino)phenol","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",0,1,0,22174,"http://pubchem.ncbi.nlm.nih.gov/compound/22174","wikidata","4-(Dimethylamino)phenol///619-60-3///4-Dimethylaminophenol///p-(Dimethylamino)phenol///DMAP (antidote)///N,N-Dimethyl-4-aminophenol///Phenol, p-(dimethylamino)-///Phenol, 4-(dimethylamino)-///N,N-Dimethyl-p-hydroxyaniline///p-Hydroxy-N,N-dimethylaniline///UNII-X387L5559O///EINECS 210-604-8///AE-562/43286954///4-Dimethylamino-phenol///AC1Q7AEO///AC1L2JV8///Phenol,4-(dimethylamino)-///SCHEMBL224308///4-(DIMethyl AMINO)PHENOL///5882-48-4 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a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,4766,"WT","WaterND",-1474820.38541,383606.553729,-3.84461728057,0.00851307605438,"155.1181@2.57",0.0932614395398,2.57]
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a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,969,"WT","WaterND",-3465679.01907,1358094.58901,-2.55186866003,0.0433812400537,"155.1180@2.12",0.224655077371,2.12]
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It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,49390,"CHEBI:85505","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85505","An aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,4330,"WT","WaterND",-942469.362853,246849.956663,-3.81798472073,0.00878133099592,"155.1180@11.09",0.0952383726824,11.09]
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It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,49390,"CHEBI:85505","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85505","An aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,1504,"WT","WaterND",-3692141.68677,1474750.38099,-2.50357059362,0.0463040444798,"155.1179@11.01",0.230164306455,11.01]
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0.00054857990946]",0.0104048506352,"GHFGJTVYMNRGBY-UHFFFAOYSA-N",34880,"CHEBI:89626","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89626",null,"C8H11NO","HMDB04989","http://www.hmdb.ca/metabolites/HMDB04989",null,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"3-(2-Amino-ethyl)-phenol","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N",0,1,0,11492,"http://pubchem.ncbi.nlm.nih.gov/compound/11492","chebi///wikidata///hmdb","3-(2-Amino-ethyl)-phenol///m-Tyramine///3-(2-AMINOETHYL)PHENOL///meta-Tyramine///588-05-6///3-Tyramine///3-Hydroxyphenylethylamine///Metatyramine///3-Hydroxyphenethylamine///2-(3-HYDROXYPHENYL)ETHYLAMINE///m-Hydroxyphenethylamine///Phenol, 3-(2-aminoethyl)-///CHEMBL145584///GHFGJTVYMNRGBY-UHFFFAOYSA-N///3-Hydroxyphenethylaminehydrochloride///ST079289///Spectrum_001586///SpecPlus_000940///m-(2-Aminoethyl)phenol///Spectrum5_001880///3-(2-aminoethyl)-phenol///Biomol-NT_000076///UNII-K1OA38R0EZ///AC1L1XH1///K1OA38R0EZ///SCHEMBL43719///KBioSS_002066///Phenol, m-(2-aminoethyl)-///DivK1c_007036///2-(3-Hydroxyphenyl)ethanamine///BPBio1_001396///METATYRAMINE HYDROCHLORIDE///3458-98-8 (hydrochloride)///CHEBI:89626///CTK7E7551///HMDB04989///KBio1_001980///KBio2_002066///KBio2_004634///KBio2_007202///ZINC406211///1935AJ///BDBM50020502///SBB071669///2-(3-Hydroxy-phenyl)-ethyl-ammonium///AKOS000153827///MCULE-9127203924///NCGC00163167-01///NCGC00163167-02///AJ-22469///AK178415///AN-16627///AB0073821///TX-011612///FT-0632451///R6059///A18947///BRD-K26842203-001-01-3",null,34880,"CHEBI:89626","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89626",null,"C8H11NO","HMDB04989","http://www.hmdb.ca/metabolites/HMDB04989",null,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"3-(2-Amino-ethyl)-phenol","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","GHFGJTVYMNRGBY-UHFFFAOYSA-N",0,1,0,11492,"http://pubchem.ncbi.nlm.nih.gov/compound/11492","chebi///wikidata///hmdb","3-(2-Amino-ethyl)-phenol///m-Tyramine///3-(2-AMINOETHYL)PHENOL///meta-Tyramine///588-05-6///3-Tyramine///3-Hydroxyphenylethylamine///Metatyramine///3-Hydroxyphenethylamine///2-(3-HYDROXYPHENYL)ETHYLAMINE///m-Hydroxyphenethylamine///Phenol, 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a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,7354,"WT","WaterND",-510118.294767,179888.285775,-2.8357504913,0.0297323557604,"155.1181@4.07",0.187081413163,4.07]
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(154.05093383789062, 7997.15234375), (154.08683776855469, 3851.525146484375), (154.09773254394531, 7870.62646484375), (154.19949340820312, 2196.011474609375), (154.95738220214844, 4619.48486328125), (155.04475402832031, 4055.674560546875), (155.07075500488281, 4363.35546875), (155.08198547363281, 7570.67431640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCWYXRHXGLFVFE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000358304117068,"GCWYXRHXGLFVFE-UHFFFAOYSA-N",33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,2888,"WT","WaterND",-675516.558833,233064.512098,-2.89841019876,0.0273912244927,"155.1180@3.32",0.178833189039,3.32]
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0.00054857990946]",0.0190629034207,"ULSIYEODSMZIPX-UHFFFAOYSA-N",122235,"CHEBI:57741///CHEBI:16343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57741///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16343","An  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3.///The simplest member of the class of  phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,122235,"CHEBI:57741///CHEBI:16343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57741///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16343","An  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3.///The simplest member of the class of  phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,2888,"WT","WaterND",-675516.558833,233064.512098,-2.89841019876,0.0273912244927,"155.1180@3.32",0.178833189039,3.32]
[155,2.5032985,6508337.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935512542724609, 9497.962890625), (56.272052764892578, 3896.6171875), (56.965873718261719, 15891.689453125), (67.055259704589844, 7305.650390625), (67.935981750488281, 7704.97705078125), (69.070877075195312, 109971.9609375), (71.941368103027344, 4671.86279296875), (72.045455932617188, 10375.8232421875), (72.938117980957031, 619895.8125), (73.938674926757812, 4868.04150390625), (79.890121459960938, 4094.593505859375), (80.408241271972656, 3504.73828125), (81.070564270019531, 4334.68115234375), (84.081924438476562, 4719.23681640625), (86.060867309570312, 8163.31884765625), (86.097343444824219, 1139993.375), (87.100746154785156, 29384.427734375), (90.94287109375, 8864.8623046875), (90.948570251464844, 189968.21875), (95.050125122070312, 9532.54296875), (98.061256408691406, 9187.083984375), (99.056228637695312, 39913.80859375), (103.14015197753906, 3933.884521484375), (108.95902252197266, 21562.3828125), (111.05601501464844, 6263.9267578125), (111.52410888671875, 4586.77734375), (113.06465148925781, 3476.3359375), (113.07176971435547, 37374.67578125), (113.96434020996094, 323873.875), (114.05575561523438, 24831.208984375), (114.09213256835938, 6381.78662109375), (127.12358093261719, 108077.03125), (127.1326904296875, 4191.01171875), (131.9747314453125, 139917.71875), (136.08741760253906, 8484.03515625), (139.06317138671875, 15741.3984375), (151.93867492675781, 4253.39453125), (154.05064392089844, 15371.95703125), (154.086669921875, 4730.2158203125), (154.09716796875, 10472.177734375), (155.08233642578125, 5890.85546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCWYXRHXGLFVFE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.11274152634e-05,"d":"9.11E-05"},"GCWYXRHXGLFVFE-UHFFFAOYSA-N",33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,33886,"CHEBI:55545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55545","A substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine.","C8H11NO","HMDB60681","http://www.hmdb.ca/metabolites/HMDB60681",null,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",null,"C16570","http://www.genome.jp/dbget-bin/www_bget?C16570",{"$nulls":3},137.084063972,"4-Amino-3,5-dimethylphenol","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3","GCWYXRHXGLFVFE-UHFFFAOYSA-N",0,1,0,76543,"http://pubchem.ncbi.nlm.nih.gov/compound/76543","chebi///hmdb","4-Amino-3,5-dimethylphenol///4-Amino-3,5-xylenol///3096-70-6///3,5-Dimethyl-4-aminophenol///4-Hydroxy-2,6-dimethylaniline///1,3-Dimethyl-2-amino-5-xylenol///NSC 38030///3,5-Xylenol, 4-amino-///EINECS 221-448-5///BRN 2082260///ST4129375///NSC38030///3, 4-amino-///4-Hydroxy-2,6-xylidine///ACMC-1AH2W///UNII-1S8G005MHP///SCHEMBL282802///WLN: ZR DQ B1 F1///4-Amino-3,5-dimethyl-phenol///1S8G005MHP///AC1L2R51///Jsp005814///CHEBI:55545///CTK3J5807///GCWYXRHXGLFVFE-UHFFFAOYSA-N///Phenol, 4-amino-3,5-dimethyl-///ZINC1670385///ANW-27009///NSC-38030///SBB072472///STK664990///ZINC01670385///AKOS003389145///MCULE-5055438230///TRA-0184351///AJ-29169///AK112771///CJ-06110///CJ-27126///KB-36328///L453///OR000785///Phenol, 4-amino-3,5-dimethyl- (9CI)///SC-80459///AB0014714///DB-047939///LS-162622///ST2411081///FT-0634663///C16570///M-3369///4-13-00-01855 (Beilstein Handbook Reference)///I01-3596///W-106922///A4080/0173861",null,4330,"WT","WaterND",-942469.362853,246849.956663,-3.81798472073,0.00878133099592,"155.1180@11.09",0.0952383726824,11.09]
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69344.515625), (131.97476196289062, 138409.171875), (136.03968811035156, 63447.2578125), (136.08708190917969, 5120.7880859375), (137.04336547851562, 20846.986328125), (139.06312561035156, 8385.0439453125), (140.0345458984375, 3462.258056640625), (140.04689025878906, 4912.3525390625), (154.05026245117188, 58244.7109375), (154.08628845214844, 5895.5341796875), (154.99053955078125, 4625.1220703125), (155.05459594726562, 23479.8359375), (155.08137512207031, 5087.07763671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYDRNPOEMZZTPM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000100569470961,"YYDRNPOEMZZTPM-UHFFFAOYSA-N",151502,"CHEBI:19332","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19332",null,"C7H11N3",{"$nulls":3},"InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N",null,"C16400","http://www.genome.jp/dbget-bin/www_bget?C16400",{"$nulls":3},137.095297352,"2,4,6-Triaminotoluene","InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N","InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N",0,1,0,66605,"http://pubchem.ncbi.nlm.nih.gov/compound/66605","chebi","2,4,6-Triaminotoluene///Toluene-2,4,6-triyltriamine///2-methylbenzene-1,3,5-triamine///88-02-8///EINECS 201-791-7///AC1L25QQ///SCHEMBL64498///CCRIS 8753///CHEBI:19332///CTK5F9272///1,3,5-Benzenetriamine,2-methyl-///ZINC1686879///ZINC01686879///AKOS006340975///AJ-29858///OR038450///OR357347///LS-154215///C16400",null,151502,"CHEBI:19332","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19332",null,"C7H11N3",{"$nulls":3},"InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N",null,"C16400","http://www.genome.jp/dbget-bin/www_bget?C16400",{"$nulls":3},137.095297352,"2,4,6-Triaminotoluene","InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N","InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3","YYDRNPOEMZZTPM-UHFFFAOYSA-N",0,1,0,66605,"http://pubchem.ncbi.nlm.nih.gov/compound/66605","chebi","2,4,6-Triaminotoluene///Toluene-2,4,6-triyltriamine///2-methylbenzene-1,3,5-triamine///88-02-8///EINECS 201-791-7///AC1L25QQ///SCHEMBL64498///CCRIS 8753///CHEBI:19332///CTK5F9272///1,3,5-Benzenetriamine,2-methyl-///ZINC1686879///ZINC01686879///AKOS006340975///AJ-29858///OR038450///OR357347///LS-154215///C16400",null,1886,"WT","WaterND",-716921.191833,223568.33022,-3.20672069756,0.0184430924176,"155.1181@3.52",0.146721442689,3.52]
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It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,49390,"CHEBI:85505","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85505","An aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-ETHOXYANILINE","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","IMPPGHMHELILKG-UHFFFAOYSA-N",0,1,0,9076,"http://pubchem.ncbi.nlm.nih.gov/compound/9076","chebi","4-ETHOXYANILINE///p-Phenetidine///Phenetidine///156-43-4///4-Aminophenetole///p-Ethoxyaniline///p-Phenetidin///Benzenamine, 4-ethoxy-///p-Aminophenetole///4-Ethoxybenzenamine///Phenethidine///1-Amino-4-ethoxybenzene///Aniline, p-ethoxy-///4-Phenetidine///Ethyl p-aminophenol///4-Aminoethoxybenzene///p-Aminofenetol///p-Fenetidin///4-ETHOXY-ANILINE///4-Ethoxybenzeneamine///p-Fenetidin [Czech]///p-Aminofenetol [Czech]///NSC 3116///p-aminophenyl ethyl ether///UNII-9TSL224ZSE///CCRIS 2878///CHEBI:85505///IMPPGHMHELILKG-UHFFFAOYSA-N///4-ethoxyphenylamine///EINECS 205-855-5///SBB040442///CP 5685///BRN 0606666///AI3-09042///DSSTox_CID_5864///DSSTox_RID_77954///DSSTox_GSID_25864///CAS-156-43-4///phenetylamine///4-ethoxyanilin///p-aminoethoxybenzene///4-ethoxy-phenylamine///PubChem9511///Para-aminoethoxybenzene///(4-ethoxyphenyl)-amine///4-aminophenyl ethyl ether///ACMC-1BO2R///AC1L1S9J///AC1Q37IV///WLN: ZR DO2///9TSL224ZSE///SCHEMBL15703///P14815_ALDRICH///KSC176I0N///MLS002454444///UN 2311 (Salt/Mix)///BIDD:GT0388///AC1Q385A///CHEMBL250969///CTK0H6406///NSC3116///HMS3041D03///ZINC391847///NSC-3116///Tox21_201946///Tox21_303334///ANW-21616///AR-1L1671///LS-894///MFCD00007865///STK397546///ZINC00391847///AKOS000100572///CS11879///MCULE-5015601132///NE10524///RP20364///TRA-0201284///NCGC00091785-01///NCGC00091785-02///NCGC00257138-01///NCGC00259495-01///AJ-21138///AK-96013///AN-23335///CJ-03523///KB-79914///OR034322///OR155931///SMR001252219///ZB012077///KB-204415///TR-033065///BB 0241911///P0090///ST24029073///ST45026313///AZ0001-0114///4-13-00-01017 (Beilstein Handbook Reference)///3B4-1116///I01-0491///Q-200467///T5726400///F2190-0444///InChI=1/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H",null,4766,"WT","WaterND",-1474820.38541,383606.553729,-3.84461728057,0.00851307605438,"155.1181@2.57",0.0932614395398,2.57]
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0.00054857990946]",0.00012961903678,"JOAMMKKZSZEDHD-UHFFFAOYSA-N",56295,{"$nulls":3},"C8H11NO","HMDB39657","http://www.hmdb.ca/metabolites/HMDB39657",null,"InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one","InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N","InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N",0,1,0,6428973,"http://pubchem.ncbi.nlm.nih.gov/compound/6428973","hmdb","1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one///AC1O576C///JOAMMKKZSZEDHD-UHFFFAOYSA-N///ZINC100307836///1,2,3,4,5,6-hexahydrocyclopenta[b]pyridin-7-one///1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one///104704-30-5",null,56295,{"$nulls":3},"C8H11NO","HMDB39657","http://www.hmdb.ca/metabolites/HMDB39657",null,"InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one","InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N","InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2","JOAMMKKZSZEDHD-UHFFFAOYSA-N",0,1,0,6428973,"http://pubchem.ncbi.nlm.nih.gov/compound/6428973","hmdb","1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one///AC1O576C///JOAMMKKZSZEDHD-UHFFFAOYSA-N///ZINC100307836///1,2,3,4,5,6-hexahydrocyclopenta[b]pyridin-7-one///1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one///104704-30-5",null,4330,"WT","WaterND",-942469.362853,246849.956663,-3.81798472073,0.00878133099592,"155.1180@11.09",0.0952383726824,11.09]
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major species at pH 7.3.///A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine.","C8H11NO","HMDB00306","http://www.hmdb.ca/metabolites/HMDB00306",null,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N",null,"C00483","http://www.genome.jp/dbget-bin/www_bget?C00483",null,null,"TYRAMINE",137.084063972,"tyramine","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N",0,1,0,5610,"http://pubchem.ncbi.nlm.nih.gov/compound/5610","chebi///msmls///wikidata///metacyc///hmdb","tyramine///4-(2-Aminoethyl)phenol///51-67-2///4-Hydroxyphenethylamine///2-(4-Hydroxyphenyl)ethylamine///p-Tyramine///Uteramine///Tocosine///Tyramin///Systogene///Tyrosamine///Tenosin-wirkstoff///4-Hydroxyphenylethylamine///p-Hydroxyphenylethylamine///p-(2-Aminoethyl)phenol///p-Hydroxyphenethylamine///Phenol, 4-(2-aminoethyl)-///2-(p-Hydroxyphenyl)ethylamine///Tyramine base///p-beta-Aminoethylphenol///Phenol, p-(2-aminoethyl)-///Phenethylamine, p-hydroxy-///Benzeneethanamine, 4-hydroxy-///alpha-(4-Hydroxyphenyl)-beta-aminoethane///beta-Hydroxyphenylethylamine///4-(2-aminoethyl)-Phenol///2-(4'-Hydroxyphenyl)ethylamine///p-(2-aminoethyl)-Phenol///p-.beta.-Aminoethylphenol///P-hydroxy-b-phenethylamine///UNII-X8ZC7V0OX3///4-hydroxy-Benzeneethanamine///NSC 249188///P-hydroxy-b-phenylethylamine///BRN 1099914///4- (2-aminoethyl)-Phenol///4-Hydroxy-b-phenylethylamine///p-Hydroxy-beta-phenethylamine///CHEMBL11608///b-(4-Hydroxyphenyl)ethylamine///p-Hydroxy-beta-phenylethylamine///4-Hydroxy-beta-phenylethylamine///p-Hydroxy-.beta.-phenethylamine///beta-(4-Hydroxyphenyl)ethylamine///CHEBI:15760///HSDB 2132///4-Hydroxy-.beta.-phenylethylamine///DZGWFCGJZKJUFP-UHFFFAOYSA-N///a-(4-Hydroxyphenyl)-b-aminoethane///.beta.-(4-Hydroxyphenyl)ethylamine///4-(2-Aminoethyl)-phenol(thyramin)///EINECS 200-115-8///Tyramine, free base///MFCD00008193///NSC249188///NCGC00016011-08///alpha.-(4-Hydroxyphenyl)-beta-aminoethane///.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane///DSSTox_CID_23874///DSSTox_RID_80079///DSSTox_GSID_43874///para-Tyramine///CAS-51-67-2///L-Tyramine///4-aminoethylphenol///[3H]tyramine///AEF///[3H]-Tyramine///Spectrum_001213///AC1L1KQE///Spectrum2_000738///Spectrum3_000693///Spectrum4_001801///Spectrum5_000501///Lopac-T-2879///ACMC-1AQH1///Biomol-NT_000075///bmse000243///bmse000870///bmse000891///AC1Q54AZ///cid_5610///SCHEMBL4111///WLN: Z2R DQ///4-(2-amino-ethyl)-phenol///X8ZC7V0OX3///Lopac0_001136///Oprea1_294339///BSPBio_002445///KBioGR_002405///KBioSS_001693///SPECTRUM210400///T90344_ALDRICH///KSC269I3J///MLS000079096///BIDD:ER0507///DivK1c_000918///2-(4-hydroxyphenyl)ethanamine///SPBio_000696///BPBio1_001394///GTPL2148///GTPL2150///SGCUT00017///ZINC2233///2-(4-hydroxy-phenyl)ethylamine///2-(4-Hydroxyphenyl)-ethylamine///93810_FLUKA///BDBM29135///CTK1G9434///HMDB00306///HMS502N20///KBio1_000918///KBio2_001693///KBio2_004261///KBio2_006829///KBio3_001665///NINDS_000918///p-Hydroxy-.beta.-phenylethylamine///BB_NC-1362///HMS1923C19///HMS2235J05///to_000085///Tox21_110282///Tyramine;4-(2-Amino-ethyl)-phenol///ANW-31318///BBL027695///CCG-39684///MFCD00149002///STK531130///AKOS000156022///Tox21_110282_1///CS22315///DB08841///MCULE-3986856320///NSC-249188///TRA0098101///IDI1_000918///NCGC00016011-01///NCGC00016011-02///NCGC00016011-03///NCGC00016011-04///NCGC00016011-05///NCGC00016011-06///NCGC00016011-07///NCGC00016011-09///NCGC00016011-10///NCGC00016011-11///NCGC00016011-12///NCGC00016011-14///NCGC00063825-04///NCGC00063825-05///NCGC00063825-06///NCGC00063825-07///NCGC00063825-08///AJ-08146///AK-47332///AK110334///AN-41614///BR-47332///KB-62189///OR011028///OR176647///SC-15191///SMR000059295///SY002127///AB0010532///KB-204477///LS-103895///LS-103913///TC-060462///A0302///AM20060645///FT-0600978///FT-0651978///ST24033343///ST51037693///C00483///M-3365///T-8910///T-8911///21758-EP2281563A1///21758-EP2298312A1///21758-EP2314571A2///AB00051887-15///4-13-00-01788 (Beilstein Handbook Reference)///3B4-1135///I01-2032///BRD-K53893978-001-03-1///InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H",null,26483,"CHEBI:327995///CHEBI:15760","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:327995///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15760","An ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3.///A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine.","C8H11NO","HMDB00306","http://www.hmdb.ca/metabolites/HMDB00306",null,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N",null,"C00483","http://www.genome.jp/dbget-bin/www_bget?C00483",null,null,"TYRAMINE",137.084063972,"tyramine","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N",0,1,0,5610,"http://pubchem.ncbi.nlm.nih.gov/compound/5610","chebi///msmls///wikidata///metacyc///hmdb","tyramine///4-(2-Aminoethyl)phenol///51-67-2///4-Hydroxyphenethylamine///2-(4-Hydroxyphenyl)ethylamine///p-Tyramine///Uteramine///Tocosine///Tyramin///Systogene///Tyrosamine///Tenosin-wirkstoff///4-Hydroxyphenylethylamine///p-Hydroxyphenylethylamine///p-(2-Aminoethyl)phenol///p-Hydroxyphenethylamine///Phenol, 4-(2-aminoethyl)-///2-(p-Hydroxyphenyl)ethylamine///Tyramine base///p-beta-Aminoethylphenol///Phenol, p-(2-aminoethyl)-///Phenethylamine, p-hydroxy-///Benzeneethanamine, 4-hydroxy-///alpha-(4-Hydroxyphenyl)-beta-aminoethane///beta-Hydroxyphenylethylamine///4-(2-aminoethyl)-Phenol///2-(4'-Hydroxyphenyl)ethylamine///p-(2-aminoethyl)-Phenol///p-.beta.-Aminoethylphenol///P-hydroxy-b-phenethylamine///UNII-X8ZC7V0OX3///4-hydroxy-Benzeneethanamine///NSC 249188///P-hydroxy-b-phenylethylamine///BRN 1099914///4- (2-aminoethyl)-Phenol///4-Hydroxy-b-phenylethylamine///p-Hydroxy-beta-phenethylamine///CHEMBL11608///b-(4-Hydroxyphenyl)ethylamine///p-Hydroxy-beta-phenylethylamine///4-Hydroxy-beta-phenylethylamine///p-Hydroxy-.beta.-phenethylamine///beta-(4-Hydroxyphenyl)ethylamine///CHEBI:15760///HSDB 2132///4-Hydroxy-.beta.-phenylethylamine///DZGWFCGJZKJUFP-UHFFFAOYSA-N///a-(4-Hydroxyphenyl)-b-aminoethane///.beta.-(4-Hydroxyphenyl)ethylamine///4-(2-Aminoethyl)-phenol(thyramin)///EINECS 200-115-8///Tyramine, free base///MFCD00008193///NSC249188///NCGC00016011-08///alpha.-(4-Hydroxyphenyl)-beta-aminoethane///.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane///DSSTox_CID_23874///DSSTox_RID_80079///DSSTox_GSID_43874///para-Tyramine///CAS-51-67-2///L-Tyramine///4-aminoethylphenol///[3H]tyramine///AEF///[3H]-Tyramine///Spectrum_001213///AC1L1KQE///Spectrum2_000738///Spectrum3_000693///Spectrum4_001801///Spectrum5_000501///Lopac-T-2879///ACMC-1AQH1///Biomol-NT_000075///bmse000243///bmse000870///bmse000891///AC1Q54AZ///cid_5610///SCHEMBL4111///WLN: Z2R DQ///4-(2-amino-ethyl)-phenol///X8ZC7V0OX3///Lopac0_001136///Oprea1_294339///BSPBio_002445///KBioGR_002405///KBioSS_001693///SPECTRUM210400///T90344_ALDRICH///KSC269I3J///MLS000079096///BIDD:ER0507///DivK1c_000918///2-(4-hydroxyphenyl)ethanamine///SPBio_000696///BPBio1_001394///GTPL2148///GTPL2150///SGCUT00017///ZINC2233///2-(4-hydroxy-phenyl)ethylamine///2-(4-Hydroxyphenyl)-ethylamine///93810_FLUKA///BDBM29135///CTK1G9434///HMDB00306///HMS502N20///KBio1_000918///KBio2_001693///KBio2_004261///KBio2_006829///KBio3_001665///NINDS_000918///p-Hydroxy-.beta.-phenylethylamine///BB_NC-1362///HMS1923C19///HMS2235J05///to_000085///Tox21_110282///Tyramine;4-(2-Amino-ethyl)-phenol///ANW-31318///BBL027695///CCG-39684///MFCD00149002///STK531130///AKOS000156022///Tox21_110282_1///CS22315///DB08841///MCULE-3986856320///NSC-249188///TRA0098101///IDI1_000918///NCGC00016011-01///NCGC00016011-02///NCGC00016011-03///NCGC00016011-04///NCGC00016011-05///NCGC00016011-06///NCGC00016011-07///NCGC00016011-09///NCGC00016011-10///NCGC00016011-11///NCGC00016011-12///NCGC00016011-14///NCGC00063825-04///NCGC00063825-05///NCGC00063825-06///NCGC00063825-07///NCGC00063825-08///AJ-08146///AK-47332///AK110334///AN-41614///BR-47332///KB-62189///OR011028///OR176647///SC-15191///SMR000059295///SY002127///AB0010532///KB-204477///LS-103895///LS-103913///TC-060462///A0302///AM20060645///FT-0600978///FT-0651978///ST24033343///ST51037693///C00483///M-3365///T-8910///T-8911///21758-EP2281563A1///21758-EP2298312A1///21758-EP2314571A2///AB00051887-15///4-13-00-01788 (Beilstein Handbook Reference)///3B4-1135///I01-2032///BRD-K53893978-001-03-1///InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H",null,969,"WT","WaterND",-3465679.01907,1358094.58901,-2.55186866003,0.0433812400537,"155.1180@2.12",0.224655077371,2.12]
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16525.373046875), (155.08198547363281, 8471.4521484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVVRCYWZTJLJSG-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.92567832255E-5,"d":"9.93E-05"},"JVVRCYWZTJLJSG-UHFFFAOYSA-N",58204,{"$nulls":3},"C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-(Dimethylamino)phenol","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",0,1,0,22174,"http://pubchem.ncbi.nlm.nih.gov/compound/22174","wikidata","4-(Dimethylamino)phenol///619-60-3///4-Dimethylaminophenol///p-(Dimethylamino)phenol///DMAP (antidote)///N,N-Dimethyl-4-aminophenol///Phenol, p-(dimethylamino)-///Phenol, 4-(dimethylamino)-///N,N-Dimethyl-p-hydroxyaniline///p-Hydroxy-N,N-dimethylaniline///UNII-X387L5559O///EINECS 210-604-8///AE-562/43286954///4-Dimethylamino-phenol///AC1Q7AEO///AC1L2JV8///Phenol,4-(dimethylamino)-///SCHEMBL224308///4-(DIMethyl AMINO)PHENOL///5882-48-4 (hydrochloride)///CTK5B4096///JVVRCYWZTJLJSG-UHFFFAOYSA-N///ZINC1669690///ANW-74896///EBD210965///Phenol, 4-(dimethylamino)- (9CI)///SBB085973///ZINC01669690///AKOS006220509///AS06531///CM10392///MB02001///MCULE-6112903352///X387L5559O///6626-08-0 (oxalate[1:1])///AJ-29135///AK-64702///CJ-06096///KB-72403///SC-70590///LS-104427///TX-013123///4CH-010579///ST24023214///Z4951///M-9736",null,58204,{"$nulls":3},"C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-(Dimethylamino)phenol","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","JVVRCYWZTJLJSG-UHFFFAOYSA-N",0,1,0,22174,"http://pubchem.ncbi.nlm.nih.gov/compound/22174","wikidata","4-(Dimethylamino)phenol///619-60-3///4-Dimethylaminophenol///p-(Dimethylamino)phenol///DMAP (antidote)///N,N-Dimethyl-4-aminophenol///Phenol, p-(dimethylamino)-///Phenol, 4-(dimethylamino)-///N,N-Dimethyl-p-hydroxyaniline///p-Hydroxy-N,N-dimethylaniline///UNII-X387L5559O///EINECS 210-604-8///AE-562/43286954///4-Dimethylamino-phenol///AC1Q7AEO///AC1L2JV8///Phenol,4-(dimethylamino)-///SCHEMBL224308///4-(DIMethyl AMINO)PHENOL///5882-48-4 (hydrochloride)///CTK5B4096///JVVRCYWZTJLJSG-UHFFFAOYSA-N///ZINC1669690///ANW-74896///EBD210965///Phenol, 4-(dimethylamino)- (9CI)///SBB085973///ZINC01669690///AKOS006220509///AS06531///CM10392///MB02001///MCULE-6112903352///X387L5559O///6626-08-0 (oxalate[1:1])///AJ-29135///AK-64702///CJ-06096///KB-72403///SC-70590///LS-104427///TX-013123///4CH-010579///ST24023214///Z4951///M-9736",null,7354,"WT","WaterND",-510118.294767,179888.285775,-2.8357504913,0.0297323557604,"155.1181@4.07",0.187081413163,4.07]
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0.00054857990946]",{"v":2.31771885351e-05,"d":"2.32E-05"},"IDPURXSQCKYKIJ-UHFFFAOYSA-N",47254,"CHEBI:49837","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49837","An  aralkylamino compound that is benzylamine substituted by a methoxy group at the para position.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-Methoxybenzylamine","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N",0,1,0,75452,"http://pubchem.ncbi.nlm.nih.gov/compound/75452","chebi","4-Methoxybenzylamine///2393-23-9///(4-Methoxyphenyl)methanamine///p-Methoxybenzylamine///4-Methoxy-benzylamine///Benzenemethanamine, 4-methoxy-///Anisylamine///4-Methoxybenzyl amine///1-(4-methoxyphenyl)methanamine///Benzylamine, p-methoxy-///(4-methoxyphenyl)methylamine///4-methoxylbenzylamine///p-methoxy 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SBB040460///NSC9269///OTAVA-BB 1038612///BB_NC-2172///LABOTEST-BB LTBB000703///ZINC157596///ACT12973///NSC 9269///NSC-9269///{[4-(methyloxy)phenyl]methyl}amine///1-[4-(methyloxy)phenyl]methanamine///AKOS BBS-00003589///EINECS 219-247-2///AN-137///ANW-25266///AR-1L1344///BBL027683///BDBM50408784///LABOTEST-BB LT03333628///SBB040460///AKOS000119610///AS00371///CS18898///MCULE-1657332685///PS-5319///RP20370///TRA0061480///AC-15255///AJ-15075///AK-44606///BC208901///BP-12974///BR-44606///KB-39584///OR000779///OR139626///SC-02774///DB-046298///ST2418456///TL8001980///TR-033064///FT-0618925///M0870///ST45255374///A19835///C-4596///118794-EP2270008A1///118794-EP2277881A1///118794-EP2281563A1///118794-EP2292617A1///118794-EP2298747A1///I01-0063///T7101659///W-107368///(4-Methoxyphenyl)methanamine;4-methoxy-benzenemethanamin///F0798-0712///InChI=1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H///PZM",null,47254,"CHEBI:49837","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49837","An  aralkylamino compound that is benzylamine substituted by a methoxy group at the para position.","C8H11NO",{"$nulls":3},"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N",{"$nulls":6},137.084063972,"4-Methoxybenzylamine","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","IDPURXSQCKYKIJ-UHFFFAOYSA-N",0,1,0,75452,"http://pubchem.ncbi.nlm.nih.gov/compound/75452","chebi","4-Methoxybenzylamine///2393-23-9///(4-Methoxyphenyl)methanamine///p-Methoxybenzylamine///4-Methoxy-benzylamine///Benzenemethanamine, 4-methoxy-///Anisylamine///4-Methoxybenzyl amine///1-(4-methoxyphenyl)methanamine///Benzylamine, p-methoxy-///(4-methoxyphenyl)methylamine///4-methoxylbenzylamine///p-methoxy 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SBB040460///NSC9269///OTAVA-BB 1038612///BB_NC-2172///LABOTEST-BB LTBB000703///ZINC157596///ACT12973///NSC 9269///NSC-9269///{[4-(methyloxy)phenyl]methyl}amine///1-[4-(methyloxy)phenyl]methanamine///AKOS BBS-00003589///EINECS 219-247-2///AN-137///ANW-25266///AR-1L1344///BBL027683///BDBM50408784///LABOTEST-BB LT03333628///SBB040460///AKOS000119610///AS00371///CS18898///MCULE-1657332685///PS-5319///RP20370///TRA0061480///AC-15255///AJ-15075///AK-44606///BC208901///BP-12974///BR-44606///KB-39584///OR000779///OR139626///SC-02774///DB-046298///ST2418456///TL8001980///TR-033064///FT-0618925///M0870///ST45255374///A19835///C-4596///118794-EP2270008A1///118794-EP2277881A1///118794-EP2281563A1///118794-EP2292617A1///118794-EP2298747A1///I01-0063///T7101659///W-107368///(4-Methoxyphenyl)methanamine;4-methoxy-benzenemethanamin///F0798-0712///InChI=1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H///PZM",null,969,"WT","WaterND",-3465679.01907,1358094.58901,-2.55186866003,0.0433812400537,"155.1180@2.12",0.224655077371,2.12]
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The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,122235,"CHEBI:57741///CHEBI:16343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57741///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16343","An  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3.///The simplest member of the class of  phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class.","C8H11NO","HMDB01065","http://www.hmdb.ca/metabolites/HMDB01065",null,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",null,"C02735","http://www.genome.jp/dbget-bin/www_bget?C02735",null,null,"PHENYLETHANOLAMINE",137.084063972,"2-Amino-1-phenylethanol","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","ULSIYEODSMZIPX-UHFFFAOYSA-N",0,1,0,1000,"http://pubchem.ncbi.nlm.nih.gov/compound/1000","chebi///msmls///wikidata///metacyc///hmdb","2-Amino-1-phenylethanol///phenylethanolamine///7568-93-6///2-Hydroxy-2-phenylethylamine///Bisnorephedrine///Phenethanolamine///beta-Hydroxyphenethylamine///2-Phenyl-2-hydroxyethylamine///alpha-(Aminomethyl)benzyl alcohol///beta-Phenethanolamine///2-Amino-1-phenyl-1-ethanol///2-amino-1-phenylethan-1-ol///Phenylethanolamin///Ethanol, 2-amino-1-phenyl-///beta-Hydroxy-beta-phenylethylamine///.beta.-Phenethanolamine///(RS)-2-Amino-1-phenylethanol///(+-)-Phenylethanolamine///.beta.-Phenylethanolamine///2-Amino-1-phenyl-ethanol///(+-)-alpha-Phenylglycinol///.beta.-Hydroxyphenethylamine///Phenethylamine, beta-hydroxy-///.beta.-Hydroxyphenylethylamine///alpha-Aminomethylbenzyl Alcohol///Benzenemethanol, .alpha.-(aminomethyl)-///Benzeneethanamine, beta-hydroxy-///b-Hydroxyphenethylamine///beta-Phenylethanolamine///Phenethylamine, .beta.-hydroxy-///Benzeneethanamine, .beta.-hydroxy-///NSC 5021///.alpha.-(Aminomethyl)benzyl alcohol///NSC 46837///Benzyl alcohol, alpha-(aminomethyl)-///beta-hydroxy-Phenethylamine///Benzenemethanol, alpha-(aminomethyl)-///Ethylamine, beta-hydroxy-beta-phenyl-///.beta.-Hydroxy-.beta.-phenylethylamine///2-Amino-1-phenylethanol-1///(+-)-alpha-(Aminomethyl)benzenemethanol///Ethylamine, .beta.-hydroxy-.beta.-phenyl-///dl-1-Phenyl-1-oxy-2-amino-aethan [German]///CHEBI:16343///Benzyl alcohol, alpha-(aminomethyl)-, (+-)-///ULSIYEODSMZIPX-UHFFFAOYSA-N///DL-beta-HYDROXYPHENETHYLAMINE///beta-hydroxy-beta-phenyl-Ethylamine///EINECS 231-469-1///dl-beta-Phenyl-beta-hydroxyethylamine",null,2888,"WT","WaterND",-675516.558833,233064.512098,-2.89841019876,0.0273912244927,"155.1180@3.32",0.178833189039,3.32]
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positions 2 and 2 respectively.","C6H10O4","HMDB02074","http://www.hmdb.ca/metabolites/HMDB02074",null,"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01170080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01170080",null,146.0579088,"2,2-DIMETHYLSUCCINIC ACID","InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N",0,1,0,11701,"http://pubchem.ncbi.nlm.nih.gov/compound/11701","chebi///lipidmaps///hmdb","2,2-DIMETHYLSUCCINIC ACID///597-43-3///2,2-Dimethylbutanedioic acid///2,2-dimethyl-succinic acid///2,2-dimethyl-butanedioic acid///Butanedioic acid, dimethyl-///2,2-dimethyl-Butanedioicacid///Succinic acid, 2,2-dimethyl-///CHEBI:86537///Butanedioic acid, 2,2-dimethyl-///GOHPTLYPQCTZSE-UHFFFAOYSA-N///SBB061664///2,2-dimethylbutanedioate///2,2,-Dimethylsuccinate///2,2-Dimethyl Succinate///AC1L1XXO///ACMC-1AO5S///DSSTox_CID_1581///3,3-dimethylsuccinic acid///bmse000730///Succinic acid,2-dimethyl-///3,3-dimethyl succinic acid///DSSTox_RID_76218///NCIOpen2_003737///UNII-MX6TVR2107///2,2-Dimethyl Succinic acid///DSSTox_GSID_21581///SCHEMBL83915///Butanedioic acid,2-dimethyl-///KSC107K8P///alpha,alpha-Dimethyl-succinate///D186007_ALDRICH///MX6TVR2107///CHEMBL3186607///39660_FLUKA///CTK0A7587///GOHPTLYPQCTZSE-UHFFFAOYSA-///HMDB02074///alpha,alpha-Dimethyl-succinic acid///ZINC388596///EBD37884///EINECS 209-899-6///Tox21_200524///2,2-Dimethyl-1,4-butanedioic Acid///2,2-Dimethylbutane-1,4-dioic acid///alpha,alpha-DIMETHYLSUCCINIC ACID///ANW-33332///LMFA01170080///MFCD00004196///NSC408419///AKOS006223264///CS19959///MCULE-7005043054///NSC-408419///TRA0009141///.alpha.,.alpha.-Dimethyl-succinic acid///NCGC00248673-01///NCGC00258078-01///AJ-20706///AK-47302///AN-46267///BR-47302///CAS-597-43-3///OR012571///OR094760///OR292006///SY004631///AB0010709///AI3-23398///DB-053454///KB-163892///ST2408992///TL8003798///TR-020695///A8381///AM20100456///D2184///FT-0609281///ST50824012///M-3253///I04-1049///W-105303///85FE409E-9BD6-45AA-A2F5-584C873578C0///InChI=1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)///174024-70-5",null,36674,"CHEBI:86537","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86537","An alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively.","C6H10O4","HMDB02074","http://www.hmdb.ca/metabolites/HMDB02074",null,"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01170080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01170080",null,146.0579088,"2,2-DIMETHYLSUCCINIC ACID","InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","GOHPTLYPQCTZSE-UHFFFAOYSA-N",0,1,0,11701,"http://pubchem.ncbi.nlm.nih.gov/compound/11701","chebi///lipidmaps///hmdb","2,2-DIMETHYLSUCCINIC ACID///597-43-3///2,2-Dimethylbutanedioic acid///2,2-dimethyl-succinic acid///2,2-dimethyl-butanedioic acid///Butanedioic acid, dimethyl-///2,2-dimethyl-Butanedioicacid///Succinic acid, 2,2-dimethyl-///CHEBI:86537///Butanedioic acid, 2,2-dimethyl-///GOHPTLYPQCTZSE-UHFFFAOYSA-N///SBB061664///2,2-dimethylbutanedioate///2,2,-Dimethylsuccinate///2,2-Dimethyl Succinate///AC1L1XXO///ACMC-1AO5S///DSSTox_CID_1581///3,3-dimethylsuccinic acid///bmse000730///Succinic acid,2-dimethyl-///3,3-dimethyl succinic acid///DSSTox_RID_76218///NCIOpen2_003737///UNII-MX6TVR2107///2,2-Dimethyl Succinic acid///DSSTox_GSID_21581///SCHEMBL83915///Butanedioic acid,2-dimethyl-///KSC107K8P///alpha,alpha-Dimethyl-succinate///D186007_ALDRICH///MX6TVR2107///CHEMBL3186607///39660_FLUKA///CTK0A7587///GOHPTLYPQCTZSE-UHFFFAOYSA-///HMDB02074///alpha,alpha-Dimethyl-succinic acid///ZINC388596///EBD37884///EINECS 209-899-6///Tox21_200524///2,2-Dimethyl-1,4-butanedioic Acid///2,2-Dimethylbutane-1,4-dioic acid///alpha,alpha-DIMETHYLSUCCINIC ACID///ANW-33332///LMFA01170080///MFCD00004196///NSC408419///AKOS006223264///CS19959///MCULE-7005043054///NSC-408419///TRA0009141///.alpha.,.alpha.-Dimethyl-succinic acid///NCGC00248673-01///NCGC00258078-01///AJ-20706///AK-47302///AN-46267///BR-47302///CAS-597-43-3///OR012571///OR094760///OR292006///SY004631///AB0010709///AI3-23398///DB-053454///KB-163892///ST2408992///TL8003798///TR-020695///A8381///AM20100456///D2184///FT-0609281///ST50824012///M-3253///I04-1049///W-105303///85FE409E-9BD6-45AA-A2F5-584C873578C0///InChI=1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)///174024-70-5",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,2.5355006,89373632,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.84222412109375, 45927.0625), (53.345752716064453, 36959.68359375), (68.998252868652344, 193074.65625), (71.585296630859375, 45482.5078125), (75.329933166503906, 42899.1953125), (83.803482055664062, 44292.13671875), (89.924476623535156, 47678.109375), (98.037124633789062, 104792.828125), (109.02908325195312, 85057.25), (111.00830841064453, 1076503.875), (119.47725677490234, 138266.421875), (119.48458099365234, 51681.15625), (126.03162384033203, 3248424.0), (127.03460693359375, 60605.34375), (128.95091247558594, 390143.4375), (141.05494689941406, 22575834.0), (142.05845642089844, 783951.3125), (146.96183776855469, 228936.46875), (167.9638671875, 53655.765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KTJRGPZVSKWRTJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.98666801114E-4,"KTJRGPZVSKWRTJ-UHFFFAOYSA-N",64272,{"$nulls":3},"C9H9ClO",{"$nulls":3},"InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-15523",168.034192588,"3-Chloropropiophenone","InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N",0,1,0,70295,"http://pubchem.ncbi.nlm.nih.gov/compound/70295","metacyc","3-Chloropropiophenone///936-59-4///3-chloro-1-phenylpropan-1-one///beta-Chloropropiophenone///3-Chloro-1-phenyl-1-propanone///3-Chloropropanophenone///2-Chloroethyl phenyl ketone///3-Chloro-1-Phenyl-Propan-1-One///1-Propanone, 3-chloro-1-phenyl-///.beta.-Chloropropiophenone///Propiophenone, 3-chloro-///.omega.-Chloropropiophenone///.beta.-Chloroethyl phenyl ketone///NSC 37238///SBB063710///NSC 227202///136964-05-1///936-54-9///3- chloropropiophenone///3-chloro-propiophenone///2-benzoylethyl chloride///PubChem14089///ACMC-209rmx///omega-Chloropropiophenone///AC1L2DRV///AC1Q3UE4///AC1Q5F5C///beta-chloroethyl-phenyl ketone///KSC492Q1N///beta-Chloroethyl phenyl ketone///SCHEMBL116339///335614_ALDRICH///26226_FLUKA///CTK3J2816///3-chloranyl-1-phenyl-propan-1-one///NSC37238///STR00737///ZINC1669834///EINECS 213-317-6///AC-258///ANW-40087///AR-1F2779///KM3209///NSC-37238///NSC227202///ZINC01669834///AKOS000321268///MCULE-9325027399///NSC-227202///RP23127///TRA0126897///AJ-29140///AK-46062///AN-15984///BR-46062///CJ-06101///CJ-27104///KB-95971///OR034389///OR153330///OR153331///SY004650///AB1002671///DB-057418///ST2405004///TR-033593///AM20041425///BB 0240748///ST50827030///A16128///A807166///3B4-1305///I01-2678///W-100235///3-Chloro-1-phenyl-1-propanone; beta-Chloropropiophenone///InChI=1/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2",null,64272,{"$nulls":3},"C9H9ClO",{"$nulls":3},"InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-15523",168.034192588,"3-Chloropropiophenone","InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2","KTJRGPZVSKWRTJ-UHFFFAOYSA-N",0,1,0,70295,"http://pubchem.ncbi.nlm.nih.gov/compound/70295","metacyc","3-Chloropropiophenone///936-59-4///3-chloro-1-phenylpropan-1-one///beta-Chloropropiophenone///3-Chloro-1-phenyl-1-propanone///3-Chloropropanophenone///2-Chloroethyl phenyl ketone///3-Chloro-1-Phenyl-Propan-1-One///1-Propanone, 3-chloro-1-phenyl-///.beta.-Chloropropiophenone///Propiophenone, 3-chloro-///.omega.-Chloropropiophenone///.beta.-Chloroethyl phenyl ketone///NSC 37238///SBB063710///NSC 227202///136964-05-1///936-54-9///3- chloropropiophenone///3-chloro-propiophenone///2-benzoylethyl chloride///PubChem14089///ACMC-209rmx///omega-Chloropropiophenone///AC1L2DRV///AC1Q3UE4///AC1Q5F5C///beta-chloroethyl-phenyl ketone///KSC492Q1N///beta-Chloroethyl phenyl ketone///SCHEMBL116339///335614_ALDRICH///26226_FLUKA///CTK3J2816///3-chloranyl-1-phenyl-propan-1-one///NSC37238///STR00737///ZINC1669834///EINECS 213-317-6///AC-258///ANW-40087///AR-1F2779///KM3209///NSC-37238///NSC227202///ZINC01669834///AKOS000321268///MCULE-9325027399///NSC-227202///RP23127///TRA0126897///AJ-29140///AK-46062///AN-15984///BR-46062///CJ-06101///CJ-27104///KB-95971///OR034389///OR153330///OR153331///SY004650///AB1002671///DB-057418///ST2405004///TR-033593///AM20041425///BB 0240748///ST50827030///A16128///A807166///3B4-1305///I01-2678///W-100235///3-Chloro-1-phenyl-1-propanone; beta-Chloropropiophenone///InChI=1/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,3.1267614,4849606.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.154262542724609, 2858.25634765625), (54.566047668457031, 2464.87548828125), (55.054985046386719, 3244.18310546875), (55.359260559082031, 2625.93798828125), (55.935447692871094, 33825.94921875), (56.965614318847656, 4686.31396484375), (57.917675018310547, 2500.98974609375), (65.039421081542969, 6179.5146484375), (67.055038452148438, 3504.593994140625), (68.998008728027344, 3136.013916015625), (70.066032409667969, 3210.537841796875), (70.488533020019531, 2744.221923828125), (70.942543029785156, 3103.6162109375), (70.958808898925781, 31528.703125), (72.938102722167969, 23627.728515625), (81.034187316894531, 6364.84814453125), (81.07061767578125, 7340.587890625), (84.627006530761719, 2966.680419921875), (84.960365295410156, 23803.177734375), (85.963638305664062, 4383.22314453125), (86.956413269042969, 12878.4072265625), (86.964813232421875, 5597.39208984375), (87.945159912109375, 20477.734375), (88.9691162109375, 54678.6640625), (89.940277099609375, 4885.51416015625), (90.948249816894531, 6671.697265625), (95.049705505371094, 14692.9794921875), (103.94361877441406, 3871.95751953125), (105.07083892822266, 3823.1630859375), (105.95558929443359, 7543.556640625), (106.97920989990234, 5369.2265625), (109.02907562255859, 26638.208984375), (109.06510925292969, 17690.783203125), (111.00807189941406, 27042.98828125), (111.04447174072266, 17486.94921875), (111.9686279296875, 7990.71826171875), (111.99138641357422, 4424.3017578125), (113.96428680419922, 34803.30859375), (119.46874237060547, 5301.21875), (120.46709442138672, 4091.391357421875), (120.99679565429688, 6219.26025390625), (122.96994018554688, 9397.001953125), (123.04444122314453, 84776.5859375), (123.96591949462891, 18483.4609375), (126.0316162109375, 83809.0390625), (126.95570373535156, 6294.81982421875), (127.96669006347656, 5673.3330078125), (128.01954650878906, 5432.83837890625), (128.95118713378906, 389989.625), (128.97123718261719, 31408.255859375), (129.9793701171875, 4403.994140625), (131.97428894042969, 27162.734375), (134.99369812011719, 17719.90625), (135.51808166503906, 5971.16552734375), (141.054931640625, 613443.625), (142.05809020996094, 16710.619140625), (144.47036743164062, 15580.072265625), (144.52351379394531, 6797.390625), (146.02957153320312, 3859.2001953125), (146.96171569824219, 320142.65625), (146.9810791015625, 65611.7109375), (148.97669982910156, 10311.7529296875), (151.03952026367188, 4738.41259765625), (153.06602478027344, 7433.76806640625), (154.02656555175781, 21862.396484375), (155.05833435058594, 7402.57080078125), (155.93392944335938, 3933.39697265625), (156.72430419921875, 3237.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AMKYESDOVDKZKV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0179471849946,"AMKYESDOVDKZKV-UHFFFAOYSA-N",3674,"CHEBI:32807///CHEBI:16162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32807///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16162","A dihydroxybenzoate that is the  conjugate base of o-orsellinic acid.///A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group.","C8H8O4",{"$nulls":3},"InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N",null,"C01839","http://www.genome.jp/dbget-bin/www_bget?C01839","LMPK13010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK13010001","CPD-47",168.042258736,"2,4-Dihydroxy-6-methylbenzoic acid","InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N",0,1,0,68072,"http://pubchem.ncbi.nlm.nih.gov/compound/68072","lipidmaps///wikidata///metacyc///chebi","2,4-Dihydroxy-6-methylbenzoic acid///Orsellinic acid///480-64-8///Orsellic acid///o-Orsellinic acid///Orcinolcarboxylic acid///4,6-Dihydroxy-o-toluic acid///UNII-11XLA0494B///CHEBI:32807///11XLA0494B///4,6-Dihydroxy-2-methylbenzoic acid///2,4-dihydroxy-6-methyl-benzoic acid///Benzoic acid, 2,4-dihydroxy-6-methyl-///2,4-Dihydroxy-6-methylbenzenecarboxylic acid///Orsellinsaeure///Spectrum_000594///ACMC-20a2aq///SpecPlus_000120///AC1Q5TGB///Spectrum2_000305///Spectrum3_001284///Spectrum4_001598///Spectrum5_000316///6-Methyl- -resorcylic acid///Ambap480-64-8///BSPBio_002887///KBioGR_002216///KBioSS_001074///SPECTRUM300001///DivK1c_006216///SCHEMBL522294///SPBio_000270///AC1L28Z2///CHEMBL457583///MEGxm0_000096///CTK1D5882///KBio1_001160///KBio2_001074///KBio2_003642///KBio2_006210///KBio3_002107///6-Methyl-.beta.-resorcylic acid///AMKYESDOVDKZKV-UHFFFAOYSA-N///ZINC901157///C8-H8-O4///.beta.-Resorcylic acid, 6-methyl-///6587AB///ANW-53904///CCG-38582///LMPK13010001///AKOS000349074///MCULE-3047851108///SDCCGMLS-0066472.P001///NCGC00095565-01///NCGC00095565-02///4CN-3035///AJ-24339///AK-77256///AN-45187///KB-17581///OR032196///OR122997///SC-91572///2,4-DIHYDROXY-6-METHYLBENZOICACID///TC-142649///AM20040543///BB 0218020///FT-0693806///ST24038664///C01839",null,3674,"CHEBI:32807///CHEBI:16162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32807///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16162","A dihydroxybenzoate that is the  conjugate base of o-orsellinic acid.///A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group.","C8H8O4",{"$nulls":3},"InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N",null,"C01839","http://www.genome.jp/dbget-bin/www_bget?C01839","LMPK13010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK13010001","CPD-47",168.042258736,"2,4-Dihydroxy-6-methylbenzoic acid","InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)","AMKYESDOVDKZKV-UHFFFAOYSA-N",0,1,0,68072,"http://pubchem.ncbi.nlm.nih.gov/compound/68072","lipidmaps///wikidata///metacyc///chebi","2,4-Dihydroxy-6-methylbenzoic acid///Orsellinic acid///480-64-8///Orsellic acid///o-Orsellinic acid///Orcinolcarboxylic acid///4,6-Dihydroxy-o-toluic acid///UNII-11XLA0494B///CHEBI:32807///11XLA0494B///4,6-Dihydroxy-2-methylbenzoic acid///2,4-dihydroxy-6-methyl-benzoic acid///Benzoic acid, 2,4-dihydroxy-6-methyl-///2,4-Dihydroxy-6-methylbenzenecarboxylic acid///Orsellinsaeure///Spectrum_000594///ACMC-20a2aq///SpecPlus_000120///AC1Q5TGB///Spectrum2_000305///Spectrum3_001284///Spectrum4_001598///Spectrum5_000316///6-Methyl- -resorcylic acid///Ambap480-64-8///BSPBio_002887///KBioGR_002216///KBioSS_001074///SPECTRUM300001///DivK1c_006216///SCHEMBL522294///SPBio_000270///AC1L28Z2///CHEMBL457583///MEGxm0_000096///CTK1D5882///KBio1_001160///KBio2_001074///KBio2_003642///KBio2_006210///KBio3_002107///6-Methyl-.beta.-resorcylic acid///AMKYESDOVDKZKV-UHFFFAOYSA-N///ZINC901157///C8-H8-O4///.beta.-Resorcylic acid, 6-methyl-///6587AB///ANW-53904///CCG-38582///LMPK13010001///AKOS000349074///MCULE-3047851108///SDCCGMLS-0066472.P001///NCGC00095565-01///NCGC00095565-02///4CN-3035///AJ-24339///AK-77256///AN-45187///KB-17581///OR032196///OR122997///SC-91572///2,4-DIHYDROXY-6-METHYLBENZOICACID///TC-142649///AM20040543///BB 0218020///FT-0693806///ST24038664///C01839",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
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[169,2.6715264,6933116,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018745422363281, 6385.74462890625), (55.084121704101562, 3975.40625), (55.935333251953125, 30680.677734375), (68.014419555664062, 4414.25537109375), (68.998054504394531, 10202.3232421875), (69.034217834472656, 4498.845703125), (70.95867919921875, 12061.1328125), (71.584068298339844, 4493.3896484375), (72.937965393066406, 11936.2939453125), (81.034194946289062, 8114.34375), (81.1151123046875, 5106.00390625), (84.045257568359375, 12578.8349609375), (84.960441589355469, 21716.94921875), (85.028785705566406, 6362.83935546875), (85.088897705078125, 4615.43701171875), (85.325515747070312, 5091.2568359375), (87.945327758789062, 7027.18115234375), (88.969047546386719, 34664.234375), (92.514251708984375, 4725.89892578125), (93.749130249023438, 4412.54248046875), (98.037162780761719, 7029.8173828125), (105.95581817626953, 5053.28466796875), (109.02904510498047, 48812.34765625), (111.00813293457031, 60465.86328125), (111.04452514648438, 10685.587890625), (111.05580139160156, 5662.52685546875), (113.96397399902344, 22587.845703125), (123.04432678222656, 9632.51171875), (126.03141021728516, 206689.578125), (128.02011108398438, 5991.72509765625), (128.95106506347656, 303423.0), (128.97137451171875, 23876.205078125), (135.51814270019531, 5933.73486328125), (140.95126342773438, 6060.24169921875), (141.05479431152344, 1640782.625), (142.0584716796875, 63709.01171875), (144.47036743164062, 5961.17236328125), (146.52479553222656, 5108.1953125), (146.96157836914062, 199431.75), (146.98091125488281, 47966.484375), (152.03413391113281, 35666.38671875), (153.06588745117188, 31248.30859375), (154.02693176269531, 5474.7236328125), (155.03410339355469, 7186.7568359375), (155.05830383300781, 7562.69384765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MQLMCMRCMGKYFQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.09298197968e-05,"d":"1.09E-05"},"MQLMCMRCMGKYFQ-UHFFFAOYSA-N",192299,null,null,"No description","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N",{"$nulls":6},146.0579088,"Untitled","InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},192299,null,null,"No description","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N",{"$nulls":6},146.0579088,"Untitled","InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)","MQLMCMRCMGKYFQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,1.8034214,846075.1875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.972393035888672, 1473.4775390625), (56.379970550537109, 1625.29931640625), (56.812549591064453, 1460.298583984375), (67.054893493652344, 2131.24951171875), (68.997787475585938, 2257.740478515625), (70.065803527832031, 2920.394287109375), (75.442161560058594, 1648.1641845703125), (79.64990234375, 1566.957763671875), (81.034027099609375, 10262.74609375), (81.070663452148438, 7041.98974609375), (84.0450439453125, 14268.3310546875), (84.960296630859375, 2020.778564453125), (94.070220947265625, 2340.396484375), (95.049209594726562, 1771.5377197265625), (95.086006164550781, 3830.978759765625), (99.0556640625, 2408.082763671875), (100.07620239257812, 2181.45068359375), (107.08585357666016, 2517.95458984375), (109.02179718017578, 2571.581787109375), (109.02886962890625, 51314.50390625), (111.00783538818359, 10884.654296875), (111.04474639892578, 19976.3984375), (111.05537414550781, 3519.87939453125), (116.13887786865234, 1838.981689453125), (123.04399871826172, 7538.03955078125), (123.08082580566406, 2371.54833984375), (123.96475982666016, 1852.561767578125), (125.05992889404297, 8577.212890625), (126.03129577636719, 27507.810546875), (127.03932189941406, 7363.5859375), (128.95085144042969, 8544.5302734375), (140.07093811035156, 2935.30859375), (141.05474853515625, 144697.59375), (142.05810546875, 7142.34423828125), (146.96083068847656, 9009.6279296875), (146.98173522949219, 2862.841064453125), (151.11161804199219, 2191.040283203125), (153.06631469726562, 21427.88671875), (154.02589416503906, 10604.412109375), (155.03335571289062, 9249.7255859375), (168.69549560546875, 1677.8511962890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LRUBQXAKGXQBHA-UNTFVMJOSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.65004504978e-05,"d":"1.65E-05"},"LRUBQXAKGXQBHA-UNTFVMJOSA-N",70276,"CHEBI:67224","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67224","A conduritol which has 1S,2R,3R,4S configuration.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1","LRUBQXAKGXQBHA-UNTFVMJOSA-N",{"$nulls":6},146.0579088,"(+)-Conduritol B","InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H","LRUBQXAKGXQBHA-UHFFFAOYSA-N","InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1","LRUBQXAKGXQBHA-UNTFVMJOSA-N",0,1,0,65317,"http://pubchem.ncbi.nlm.nih.gov/compound/65317","chebi","(+)-Conduritol B///Conduritol B///(+)-D-conduritol B///UNII-7LQ464JZ2G///(1S,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol///CHEBI:67224///(1S,2R,3R,4S)-1,2,3,4,tetrahydroxy-5-cyclohexene///5-Cyclohexene-1,2,3,4-tetrol///Conduritol B, (+)-///CHEMBL73813///7LQ464JZ2G///AC1L231G///25348-64-5///ZINC5187651///OR009791///OR248554///5-Cyclohexene-1,2,3,4-tetrol, (1S,2R,3R,4S)-///UNII-3TST938BCO component LRUBQXAKGXQBHA-UNTFVMJOSA-N///5-Cyclohexene-1,2,3,4-tetrol, (1alpha,2beta,3alpha,4beta)-(+-)-///5-Cyclohexene-1,2,3,4-tetrol, (1S-(1alpha,2beta,3alpha,4beta))-///5-Cyclohexene-1,2,3,4-tetrol, trans-1,2,cis-1,3,trans-1,4-(+-)-///138258-55-6",null,70276,"CHEBI:67224","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67224","A conduritol which has 1S,2R,3R,4S configuration.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1","LRUBQXAKGXQBHA-UNTFVMJOSA-N",{"$nulls":6},146.0579088,"(+)-Conduritol B","InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H","LRUBQXAKGXQBHA-UHFFFAOYSA-N","InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1","LRUBQXAKGXQBHA-UNTFVMJOSA-N",0,1,0,65317,"http://pubchem.ncbi.nlm.nih.gov/compound/65317","chebi","(+)-Conduritol B///Conduritol B///(+)-D-conduritol B///UNII-7LQ464JZ2G///(1S,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol///CHEBI:67224///(1S,2R,3R,4S)-1,2,3,4,tetrahydroxy-5-cyclohexene///5-Cyclohexene-1,2,3,4-tetrol///Conduritol B, (+)-///CHEMBL73813///7LQ464JZ2G///AC1L231G///25348-64-5///ZINC5187651///OR009791///OR248554///5-Cyclohexene-1,2,3,4-tetrol, (1S,2R,3R,4S)-///UNII-3TST938BCO component LRUBQXAKGXQBHA-UNTFVMJOSA-N///5-Cyclohexene-1,2,3,4-tetrol, (1alpha,2beta,3alpha,4beta)-(+-)-///5-Cyclohexene-1,2,3,4-tetrol, (1S-(1alpha,2beta,3alpha,4beta))-///5-Cyclohexene-1,2,3,4-tetrol, trans-1,2,cis-1,3,trans-1,4-(+-)-///138258-55-6",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,2.496996,5379249,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935348510742188, 31924.3125), (62.447200775146484, 3947.71728515625), (64.247215270996094, 4060.52294921875), (65.039382934570312, 7513.39990234375), (67.05474853515625, 4548.935546875), (68.998039245605469, 9800.556640625), (70.958763122558594, 22374.462890625), (72.231010437011719, 4222.23681640625), (72.938255310058594, 16717.908203125), (81.034324645996094, 15952.8291015625), (84.045204162597656, 6099.693359375), (84.960502624511719, 27458.541015625), (86.956710815429688, 7213.78125), (87.9453125, 19916.849609375), (88.969169616699219, 55973.5859375), (90.948417663574219, 5080.1552734375), (92.0501708984375, 5497.314453125), (98.036972045898438, 6907.1826171875), (105.95537567138672, 7483.65087890625), (109.02895355224609, 49253.11328125), (110.06059265136719, 257614.71875), (111.00812530517578, 67567.328125), (111.04445648193359, 32780.4609375), (111.05697631835938, 4640.1171875), (111.06393432617188, 34973.15234375), (111.96888732910156, 5030.42529296875), (113.9642333984375, 24059.40625), (122.06082916259766, 8724.806640625), (123.04445648193359, 5278.1103515625), (123.62991333007812, 5068.12939453125), (123.96589660644531, 9142.28515625), (125.06072235107422, 5591.31591796875), (126.03150177001953, 221296.984375), (126.95553588867188, 10368.0537109375), (128.019775390625, 9580.548828125), (128.95112609863281, 344870.6875), (128.97135925292969, 28322.423828125), (131.97442626953125, 8235.8486328125), (140.07070922851562, 8042.0634765625), (141.05487060546875, 1343912.125), (142.058349609375, 37514.109375), (144.47064208984375, 6620.734375), (144.52346801757812, 6693.28076171875), (146.03047180175781, 4665.59521484375), (146.96162414550781, 263641.0625), (146.98100280761719, 70458.03125), (153.06610107421875, 22093.9296875), (154.02641296386719, 9285.0888671875), (168.05445861816406, 25729.5), (168.06639099121094, 25159.595703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KIKUKXLMZJYPTL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.90589838912e-05,"d":"1.91E-05"},"KIKUKXLMZJYPTL-UHFFFAOYSA-N",61437,"CHEBI:28028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28028","A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N",{"$nulls":6},146.0579088,"6-hydroxy-2-oxohexanoic acid","InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N","InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N",0,1,0,6326993,"http://pubchem.ncbi.nlm.nih.gov/compound/6326993","chebi","6-hydroxy-2-oxohexanoic acid///6-Hydroxy-2-oxohexanoate///AC1O3F2L///SCHEMBL801323///2-keto-6-hydroxyhexanoic acid///CHEBI:28028///AKOS006378639///68469-37-4",null,61437,"CHEBI:28028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28028","A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N",{"$nulls":6},146.0579088,"6-hydroxy-2-oxohexanoic acid","InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N","InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)","KIKUKXLMZJYPTL-UHFFFAOYSA-N",0,1,0,6326993,"http://pubchem.ncbi.nlm.nih.gov/compound/6326993","chebi","6-hydroxy-2-oxohexanoic acid///6-Hydroxy-2-oxohexanoate///AC1O3F2L///SCHEMBL801323///2-keto-6-hydroxyhexanoic acid///CHEBI:28028///AKOS006378639///68469-37-4",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
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(69.034347534179688, 3218.10595703125), (71.013900756835938, 1765.567626953125), (71.44744873046875, 1660.09765625), (74.336776733398438, 1666.38427734375), (81.034210205078125, 10706.3486328125), (81.070869445800781, 2834.919189453125), (82.379478454589844, 1567.9718017578125), (84.0450439453125, 9306.7646484375), (88.969100952148438, 1985.472412109375), (89.715675354003906, 1846.6519775390625), (93.034194946289062, 35907.7265625), (95.049667358398438, 2101.300048828125), (98.036491394042969, 2759.921630859375), (99.044525146484375, 2401.0419921875), (99.055816650390625, 3710.380615234375), (100.04015350341797, 3199.0341796875), (107.96045684814453, 3227.105712890625), (107.98624420166016, 1912.7572021484375), (109.02908325195312, 53013.99609375), (110.03705596923828, 15233.3193359375), (110.06035614013672, 2269.496826171875), (111.00827026367188, 2673.00830078125), (111.04460906982422, 168475.75), (112.04791259765625, 3188.59765625), (116.76409149169922, 1828.7152099609375), (123.04440307617188, 7862.435546875), (123.08075714111328, 3445.5126953125), (123.96534729003906, 3063.484130859375), (125.06005096435547, 75127.6796875), (126.03142547607422, 30552.814453125), (127.03928375244141, 8270.4658203125), (127.08681488037109, 1815.9605712890625), (128.01983642578125, 2780.59326171875), (128.16355895996094, 1821.4075927734375), (128.95094299316406, 12046.794921875), (128.97148132324219, 2197.92431640625), (132.90283203125, 2080.867919921875), (141.054931640625, 151401.21875), (142.05853271484375, 1950.7823486328125), (145.92533874511719, 1788.5078125), (146.9620361328125, 13962.15234375), (146.98165893554688, 10334.234375), (151.03924560546875, 29073.052734375), (151.05003356933594, 3199.096435546875), (153.06596374511719, 16020.462890625), (154.02598571777344, 10616.08203125), (155.76925659179688, 1871.0191650390625), (168.05461120605469, 3508.594482421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AEFLONBTGZFSGQ-VKHMYHEASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.96474206707e-05,"d":"1.96E-05"},"AEFLONBTGZFSGQ-VKHMYHEASA-N",1672,{"$nulls":3},"C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1","AEFLONBTGZFSGQ-VKHMYHEASA-N",null,"C16673","http://www.genome.jp/dbget-bin/www_bget?C16673",null,null,"ISOGLUTAMINE",146.06914218,"L-Isoglutamine","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","AEFLONBTGZFSGQ-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1","AEFLONBTGZFSGQ-VKHMYHEASA-N",0,1,0,445883,"http://pubchem.ncbi.nlm.nih.gov/compound/445883","metacyc","L-Isoglutamine///(S)-4,5-Diamino-5-oxopentanoic acid///636-65-7///UNII-WL74QNU57B///4-AMIDO-4-CARBAMOYL-BUTYRIC ACID///L-alpha-Glutamine///H-Glu-NH2///AC1L9IPO///Glutamic acid alpha-amide///L-Glutamic acid alpha-amide///WL74QNU57B///3-(Carboxymethyl)alaninamide///SCHEMBL93830///CTK4G9420///AEFLONBTGZFSGQ-VKHMYHEASA-N///ZINC2508203///ANW-63699///Pentanoic acid,4,5-diamino-5-oxo-///AKOS006273311///DB03091///(4S)-4,5-diamino-5-oxopentanoic acid///AJ-36268///AK-76385///TC-152444///Z6100///Pentanoic acid, 4,5-diamino-5-oxo-, (S)-///Pentanoic acid, 4,5-diamino-5-oxo-, (4S)-///42129-EP2311808A1///42129-EP2311829A1",null,1672,{"$nulls":3},"C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1","AEFLONBTGZFSGQ-VKHMYHEASA-N",null,"C16673","http://www.genome.jp/dbget-bin/www_bget?C16673",null,null,"ISOGLUTAMINE",146.06914218,"L-Isoglutamine","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","AEFLONBTGZFSGQ-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1","AEFLONBTGZFSGQ-VKHMYHEASA-N",0,1,0,445883,"http://pubchem.ncbi.nlm.nih.gov/compound/445883","metacyc","L-Isoglutamine///(S)-4,5-Diamino-5-oxopentanoic acid///636-65-7///UNII-WL74QNU57B///4-AMIDO-4-CARBAMOYL-BUTYRIC ACID///L-alpha-Glutamine///H-Glu-NH2///AC1L9IPO///Glutamic acid alpha-amide///L-Glutamic acid alpha-amide///WL74QNU57B///3-(Carboxymethyl)alaninamide///SCHEMBL93830///CTK4G9420///AEFLONBTGZFSGQ-VKHMYHEASA-N///ZINC2508203///ANW-63699///Pentanoic acid,4,5-diamino-5-oxo-///AKOS006273311///DB03091///(4S)-4,5-diamino-5-oxopentanoic acid///AJ-36268///AK-76385///TC-152444///Z6100///Pentanoic acid, 4,5-diamino-5-oxo-, (S)-///Pentanoic acid, 4,5-diamino-5-oxo-, (4S)-///42129-EP2311808A1///42129-EP2311829A1",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,2.5190934,7529868.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935348510742188, 26791.44921875), (68.998191833496094, 23125.0078125), (70.95855712890625, 10321.029296875), (72.937934875488281, 16877.0546875), (81.034248352050781, 5270.97509765625), (82.146018981933594, 4183.76171875), (84.960456848144531, 17839.724609375), (87.945213317871094, 5296.14892578125), (88.969070434570312, 31827.673828125), (90.948463439941406, 6344.8125), (95.049720764160156, 8362.6943359375), (98.036827087402344, 25815.041015625), (102.50212860107422, 9082.2783203125), (106.35106658935547, 3957.74462890625), (109.02916717529297, 34095.8203125), (110.06027984619141, 43258.08203125), (111.00809478759766, 143256.984375), (113.96417999267578, 17868.736328125), (119.47670745849609, 6738.50732421875), (122.06000518798828, 5169.5400390625), (123.04424285888672, 21357.3046875), (123.96635437011719, 6942.42919921875), (125.06002044677734, 6333.56298828125), (126.03138732910156, 352175.0625), (127.03448486328125, 6201.1611328125), (128.94148254394531, 8481.650390625), (128.95100402832031, 242378.53125), (128.9710693359375, 11064.34375), (141.05473327636719, 2796313.25), (142.05819702148438, 119999.34375), (144.32594299316406, 4639.61474609375), (144.52317810058594, 8139.53857421875), (146.96153259277344, 182171.78125), (146.9814453125, 43691.80078125), (155.03372192382812, 18243.166015625), (166.99208068847656, 4922.158203125), (168.05447387695312, 79252.3984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZDXPYRJPNDTMRX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.12551553863E-5,"d":"1.13E-05"},"ZDXPYRJPNDTMRX-UHFFFAOYSA-N",153075,"CHEBI:28300///CHEBI:32678///CHEBI:32679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28300///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32678///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32679","An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group.///An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.///An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.","C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",{"$nulls":6},146.06914218,"DL-Glutamine","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",0,1,0,738,"http://pubchem.ncbi.nlm.nih.gov/compound/738","msmls///chebi","DL-Glutamine///585-21-7///2,5-diamino-5-oxopentanoic acid///6899-04-3///glutamin///DL Glutamine///H-DL-Gln-OH///2-amino-4-carbamoylbutanoic acid///ZDXPYRJPNDTMRX-UHFFFAOYSA-N///NSC27421///L -2-Aminoglutaramic acid///2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid///T5885926///.gamma.-Glutamine///2,5-diamino-5-oxo-pentanoic acid///L-Glutamic acid .gamma.-amide///C5H10N2O3///Hgln///(levo)glutamide///D,L Glutamine///Glutamine DL-form///Glutamine, DL-///26700-71-0///(+-)-Glutamine///Glutaminsaeure-5-amid///PubChem19883///GLUTAMINE,L-///ACMC-209luq///ACMC-209meq///glutamic acid gamma-amide///L-GLUTAMINE, USP///ACMC-1AN6O///D -2-Aminoglutaramic acid///Glutamine, DL- (8CI)///AC1L19WW///SCHEMBL7452///NCIOpen2_001762///2-Amino-4-carbamoylbutyric acid///CHEBI:28300///2-amino-4-carbamoyl-butyric acid///2,5-diamino-5-keto-valeric acid///ACT03133///HY-B1346///NSC97925///EINECS 230-006-0///ANW-32962///NSC 97925///NSC-27421///NSC-97925///STL281858",null,153075,"CHEBI:28300///CHEBI:32678///CHEBI:32679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28300///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32678///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32679","An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group.///An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.///An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.","C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",{"$nulls":6},146.06914218,"DL-Glutamine","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",0,1,0,738,"http://pubchem.ncbi.nlm.nih.gov/compound/738","msmls///chebi","DL-Glutamine///585-21-7///2,5-diamino-5-oxopentanoic acid///6899-04-3///glutamin///DL Glutamine///H-DL-Gln-OH///2-amino-4-carbamoylbutanoic acid///ZDXPYRJPNDTMRX-UHFFFAOYSA-N///NSC27421///L -2-Aminoglutaramic acid///2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid///T5885926///.gamma.-Glutamine///2,5-diamino-5-oxo-pentanoic acid///L-Glutamic acid .gamma.-amide///C5H10N2O3///Hgln///(levo)glutamide///D,L Glutamine///Glutamine DL-form///Glutamine, DL-///26700-71-0///(+-)-Glutamine///Glutaminsaeure-5-amid///PubChem19883///GLUTAMINE,L-///ACMC-209luq///ACMC-209meq///glutamic acid gamma-amide///L-GLUTAMINE, USP///ACMC-1AN6O///D -2-Aminoglutaramic acid///Glutamine, DL- (8CI)///AC1L19WW///SCHEMBL7452///NCIOpen2_001762///2-Amino-4-carbamoylbutyric acid///CHEBI:28300///2-amino-4-carbamoyl-butyric acid///2,5-diamino-5-keto-valeric acid///ACT03133///HY-B1346///NSC97925///EINECS 230-006-0///ANW-32962///NSC 97925///NSC-27421///NSC-97925///STL281858",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
[169,2.1621487,1158043.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935234069824219, 11018.0673828125), (65.039482116699219, 36808.578125), (66.429084777832031, 1833.23095703125), (66.590705871582031, 1607.3670654296875), (67.054718017578125, 2396.724365234375), (70.06561279296875, 2138.62841796875), (70.958648681640625, 12190.1689453125), (72.937881469726562, 3204.651123046875), (81.034034729003906, 8975.1181640625), (81.070953369140625, 2475.113525390625), (84.955680847167969, 1909.50244140625), (84.960273742675781, 14772.8935546875), (86.956283569335938, 4101.5458984375), (86.964500427246094, 1644.1229248046875), (87.945259094238281, 2330.26513671875), (88.969001770019531, 20152.154296875), (90.948310852050781, 2210.38330078125), (93.034019470214844, 30758.62109375), (95.049690246582031, 2465.789306640625), (95.086105346679688, 1888.9677734375), (100.77586364746094, 1750.8338623046875), (105.95542907714844, 4331.58544921875), (109.02902984619141, 19521.81640625), (110.03681182861328, 13921.453125), (111.04446411132812, 148174.453125), (111.44489288330078, 1682.8194580078125), (112.04761505126953, 3095.879638671875), (113.96417999267578, 2479.73876953125), (118.03525543212891, 3048.50439453125), (123.04410552978516, 8506.927734375), (123.96601867675781, 7622.3828125), (125.05992126464844, 69777.1640625), (125.96224212646484, 2009.708740234375), (126.03150177001953, 17760.59765625), (128.0194091796875, 10636.7353515625), (128.95098876953125, 140295.515625), (128.97126770019531, 11593.75), (141.05461120605469, 61472.4296875), (146.03097534179688, 2589.940673828125), (146.96151733398438, 121312.9921875), (146.98109436035156, 26767.5859375), (151.03900146484375, 27880.94921875), (151.05044555664062, 2714.33935546875), (154.02590942382812, 3518.5244140625), (155.05780029296875, 7657.7158203125), (155.98202514648438, 1967.6453857421875), (168.05435180664062, 3305.150146484375), (168.13822937011719, 1742.5123291015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OLSDAJRAVOVKLG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0293467859585,"OLSDAJRAVOVKLG-UHFFFAOYSA-N",88212,"CHEBI:86553","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86553","A 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'.","C8H8O4","HMDB00750","http://www.hmdb.ca/metabolites/HMDB00750",null,"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N",{"$nulls":5},"CPD-17655",168.042258736,"3-Hydroxymandelic acid","InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N","InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N",0,1,0,86957,"http://pubchem.ncbi.nlm.nih.gov/compound/86957","chebi///metacyc///hmdb","3-Hydroxymandelic acid///m-Hydroxymandelic acid///MHMA///17119-15-2///3-Hydroxyphenylglycolic acid///2-hydroxy-2-(3-hydroxyphenyl)acetic acid///DL-3-Hydroxymandelic acid///alpha,3-Dihydroxybenzeneacetic acid///M-hydroxymandelate///3-Hydroxymandelate///DL-3-Hydroxymandelate///meta-hydroxymandelic acid///Hydroxy(3-hydroxyphenyl)acetic acid///dl-Hydroxy(m-hydroxyphenyl)acetic acid///m-hydroxy-(6CI,7CI,8CI)Mandelate///m-hydroxy-(6CI,7CI,8CI)Mandelic acid///AC1L3CNQ///AC1Q5SRU///bmse000573///Mandelic acid, m-hydroxy-///55520_ALDRICH///Ambap17119-15-2///SCHEMBL1840382///55520_FLUKA///CHEBI:86553///CTK8F5077///HMDB00750///OLSDAJRAVOVKLG-UHFFFAOYSA-N///EINECS 241-182-3///AR-1J6772///AKOS009157988///Hydroxy(3-hydroxyphenyl)acetic acid #///AK-60941///Benzeneacetic acid, .alpha.,3-dihydroxy-///OR020504///2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid///FT-0615846///2-(3-hydroxyphenyl)-2-oxidanyl-ethanoic acid///A811304///I04-9053",null,88212,"CHEBI:86553","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86553","A 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'.","C8H8O4","HMDB00750","http://www.hmdb.ca/metabolites/HMDB00750",null,"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N",{"$nulls":5},"CPD-17655",168.042258736,"3-Hydroxymandelic acid","InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N","InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)","OLSDAJRAVOVKLG-UHFFFAOYSA-N",0,1,0,86957,"http://pubchem.ncbi.nlm.nih.gov/compound/86957","chebi///metacyc///hmdb","3-Hydroxymandelic acid///m-Hydroxymandelic acid///MHMA///17119-15-2///3-Hydroxyphenylglycolic acid///2-hydroxy-2-(3-hydroxyphenyl)acetic acid///DL-3-Hydroxymandelic acid///alpha,3-Dihydroxybenzeneacetic acid///M-hydroxymandelate///3-Hydroxymandelate///DL-3-Hydroxymandelate///meta-hydroxymandelic acid///Hydroxy(3-hydroxyphenyl)acetic acid///dl-Hydroxy(m-hydroxyphenyl)acetic acid///m-hydroxy-(6CI,7CI,8CI)Mandelate///m-hydroxy-(6CI,7CI,8CI)Mandelic acid///AC1L3CNQ///AC1Q5SRU///bmse000573///Mandelic acid, m-hydroxy-///55520_ALDRICH///Ambap17119-15-2///SCHEMBL1840382///55520_FLUKA///CHEBI:86553///CTK8F5077///HMDB00750///OLSDAJRAVOVKLG-UHFFFAOYSA-N///EINECS 241-182-3///AR-1J6772///AKOS009157988///Hydroxy(3-hydroxyphenyl)acetic acid #///AK-60941///Benzeneacetic acid, .alpha.,3-dihydroxy-///OR020504///2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid///FT-0615846///2-(3-hydroxyphenyl)-2-oxidanyl-ethanoic acid///A811304///I04-9053",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
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8941.10546875), (94.800193786621094, 5158.09619140625), (95.049964904785156, 39385.0078125), (97.029205322265625, 24573.318359375), (98.037078857421875, 57084.7734375), (105.07036590576172, 6071.36865234375), (105.95584106445312, 12799.4189453125), (108.04478454589844, 10160.8466796875), (109.02886962890625, 34562.0546875), (110.02381896972656, 4915.96630859375), (110.06063842773438, 582098.75), (111.00827789306641, 570228.0), (111.04468536376953, 24352.21875), (111.06400299072266, 97125.6796875), (112.01200103759766, 7879.40625), (113.06002807617188, 5674.41845703125), (113.96433258056641, 29772.27734375), (122.0604248046875, 36608.1640625), (123.04430389404297, 47880.7109375), (123.0810546875, 8001.4072265625), (123.96604156494141, 10957.568359375), (124.03908538818359, 6557.7685546875), (126.03164672851562, 711769.5625), (127.03555297851562, 8069.10009765625), (128.95126342773438, 238785.15625), (128.97140502929688, 12826.126953125), (132.04495239257812, 6335.7568359375), (133.02920532226562, 4802.48876953125), (135.518798828125, 8228.73046875), (136.03938293457031, 6643.0908203125), (140.03453063964844, 30803.46484375), (140.07073974609375, 11839.2470703125), (141.05500793457031, 1656835.25), (142.05867004394531, 54315.765625), (142.96054077148438, 5713.310546875), (144.52369689941406, 21275.25390625), (146.96176147460938, 132513.453125), (146.98210144042969, 27811.22265625), (150.05586242675781, 6708.1025390625), (151.04994201660156, 7299.9658203125), (151.07595825195312, 9650.3232421875), (155.05789184570312, 95404.9375), (168.06619262695312, 43958.73046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZDXPYRJPNDTMRX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000233454306666,"ZDXPYRJPNDTMRX-UHFFFAOYSA-N",153075,"CHEBI:28300///CHEBI:32678///CHEBI:32679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28300///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32678///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32679","An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group.///An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.///An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.","C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",{"$nulls":6},146.06914218,"DL-Glutamine","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",0,1,0,738,"http://pubchem.ncbi.nlm.nih.gov/compound/738","msmls///chebi","DL-Glutamine///585-21-7///2,5-diamino-5-oxopentanoic acid///6899-04-3///glutamin///DL Glutamine///H-DL-Gln-OH///2-amino-4-carbamoylbutanoic acid///ZDXPYRJPNDTMRX-UHFFFAOYSA-N///NSC27421///L -2-Aminoglutaramic acid///2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid///T5885926///.gamma.-Glutamine///2,5-diamino-5-oxo-pentanoic acid///L-Glutamic acid .gamma.-amide///C5H10N2O3///Hgln///(levo)glutamide///D,L Glutamine///Glutamine DL-form///Glutamine, DL-///26700-71-0///(+-)-Glutamine///Glutaminsaeure-5-amid///PubChem19883///GLUTAMINE,L-///ACMC-209luq///ACMC-209meq///glutamic acid gamma-amide///L-GLUTAMINE, USP///ACMC-1AN6O///D -2-Aminoglutaramic acid///Glutamine, DL- (8CI)///AC1L19WW///SCHEMBL7452///NCIOpen2_001762///2-Amino-4-carbamoylbutyric acid///CHEBI:28300///2-amino-4-carbamoyl-butyric acid///2,5-diamino-5-keto-valeric acid///ACT03133///HY-B1346///NSC97925///EINECS 230-006-0///ANW-32962///NSC 97925///NSC-27421///NSC-97925///STL281858",null,153075,"CHEBI:28300///CHEBI:32678///CHEBI:32679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28300///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32678///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32679","An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group.///An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.///An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.","C5H10N2O3",{"$nulls":3},"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",{"$nulls":6},146.06914218,"DL-Glutamine","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)","ZDXPYRJPNDTMRX-UHFFFAOYSA-N",0,1,0,738,"http://pubchem.ncbi.nlm.nih.gov/compound/738","msmls///chebi","DL-Glutamine///585-21-7///2,5-diamino-5-oxopentanoic acid///6899-04-3///glutamin///DL Glutamine///H-DL-Gln-OH///2-amino-4-carbamoylbutanoic acid///ZDXPYRJPNDTMRX-UHFFFAOYSA-N///NSC27421///L -2-Aminoglutaramic acid///2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid///T5885926///.gamma.-Glutamine///2,5-diamino-5-oxo-pentanoic acid///L-Glutamic acid .gamma.-amide///C5H10N2O3///Hgln///(levo)glutamide///D,L Glutamine///Glutamine DL-form///Glutamine, DL-///26700-71-0///(+-)-Glutamine///Glutaminsaeure-5-amid///PubChem19883///GLUTAMINE,L-///ACMC-209luq///ACMC-209meq///glutamic acid gamma-amide///L-GLUTAMINE, USP///ACMC-1AN6O///D -2-Aminoglutaramic acid///Glutamine, DL- (8CI)///AC1L19WW///SCHEMBL7452///NCIOpen2_001762///2-Amino-4-carbamoylbutyric acid///CHEBI:28300///2-amino-4-carbamoyl-butyric acid///2,5-diamino-5-keto-valeric acid///ACT03133///HY-B1346///NSC97925///EINECS 230-006-0///ANW-32962///NSC 97925///NSC-27421///NSC-97925///STL281858",null,11080,"WT","WaterND",-41408.3661627,13074.4178218,-3.16712887159,0.0193891188637,"169.0609@2.24",0.149986725468,2.24]
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55180.3125), (63.02386474609375, 13490.1103515625), (65.039451599121094, 11913.7353515625), (65.563774108886719, 5933.76953125), (67.055000305175781, 9576.412109375), (69.211265563964844, 5709.701171875), (70.500244140625, 6314.3447265625), (72.93792724609375, 12888.0927734375), (78.047134399414062, 38127.84765625), (79.054740905761719, 8496.7255859375), (81.033843994140625, 8278.6572265625), (86.82464599609375, 5179.28662109375), (88.022125244140625, 41164.828125), (89.039299011230469, 515883.34375), (90.034507751464844, 10082.8876953125), (90.0426025390625, 8018.1435546875), (91.054817199707031, 42132.40625), (92.049942016601562, 7315.5185546875), (93.070571899414062, 7433.1181640625), (95.044181823730469, 10753.5224609375), (95.049797058105469, 246813.109375), (103.05450439453125, 40927.2890625), (105.03411102294922, 11815.984375), (106.0418701171875, 67522.9453125), (107.03697204589844, 35595.76953125), (107.53236389160156, 57340.234375), (107.53856658935547, 6664.08544921875), (107.95095825195312, 10734.9189453125), (108.03217315673828, 5957.8388671875), (108.53083038330078, 6525.93359375), (117.03392791748047, 750044.0), (117.07015991210938, 7248.08544921875), (118.03694915771484, 30670.283203125), (119.03972625732422, 59875.734375), (119.04887390136719, 17210.443359375), (119.54088592529297, 10106.7412109375), (121.06535339355469, 13435.01953125), (122.06038665771484, 120995.4140625), (123.04428863525391, 16109.21484375), (124.05229949951172, 11120.8310546875), (125.06046295166016, 7141.6904296875), (126.395751953125, 6041.9130859375), (128.95059204101562, 48082.52734375), (130.06556701660156, 15077.341796875), (133.037353515625, 11021.2353515625), (134.03645324707031, 127783.6484375), (135.03167724609375, 191272.359375), (135.04402160644531, 64353.44921875), (141.05474853515625, 45845.14453125), (142.04249572753906, 14675.2783203125), (145.02862548828125, 764088.125), (146.0325927734375, 40227.1484375), (146.05998229980469, 8049.56103515625), (146.96102905273438, 14585.8837890625), (149.02389526367188, 10467.20703125), (149.05986022949219, 237951.25), (150.05514526367188, 820308.875), (153.95683288574219, 9991.6533203125), (158.05998229980469, 6258.77880859375), (160.07623291015625, 36017.48828125), (162.03163146972656, 16062.001953125), (163.039306640625, 28229.517578125), (164.91244506835938, 7280.63427734375), (165.04237365722656, 10732.5966796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KLIDCXVFHGNTTM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004926079755,"KLIDCXVFHGNTTM-UHFFFAOYSA-N",62138,"CHEBI:955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:955","A member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6.","C8H10O3","HMDB34158","http://www.hmdb.ca/metabolites/HMDB34158",null,"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N",null,"C10787","http://www.genome.jp/dbget-bin/www_bget?C10787",null,null,"CPD-12797",154.06299418,"2,6-DIMETHOXYPHENOL","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N",0,1,0,7041,"http://pubchem.ncbi.nlm.nih.gov/compound/7041","chebi///wikidata///metacyc///hmdb","2,6-DIMETHOXYPHENOL///Syringol///91-10-1///Pyrogallol 1,3-dimethyl ether///Phenol, 2,6-dimethoxy-///1,3-Dimethyl pyrogallate///2-Hydroxy-1,3-dimethoxybenzene///1,3-Dimethoxy-2-hydroxybenzene///1,3-Di-o-methylpyrogallol///2,6-dimethoxy phenol///2,6-dimethoxy-phenol///Pyrogallol dimethylether///Aldrich///2,6-Dwumetoksyfenol///UNII-4UQT464H8K///CHEBI:955///FEMA No. 3137///2,6-Dwumetoksyfenol [Polish]///KLIDCXVFHGNTTM-UHFFFAOYSA-N///EINECS 202-041-1///SBB056797///33-51-2///3DM///2,6-Dimethoxyphenyl///2,6-di-methoxyphenol///1,3-dimethylpyrogallol///PubChem10985///1,3-dimethoxypyrogallol///AC1L1NVD///Dimethoxyphenol (Related)///bmse010203///AC1Q4E9W///DSSTox_CID_31180///DSSTox_GSID_52607///2,6-Dimethoxyphenol 99+%///D135550_ALDRICH///SCHEMBL156388///W313718_ALDRICH///4UQT464H8K///CHEMBL109652///38772_FLUKA///CTK1C0816///PHENOXY, 2,6-DIMETHOXY-///ZINC154666///ACMC-209788///Tox21_303953///ANW-13638///BDBM50409535///MFCD00064434///ZINC00154666///AKOS000120263///FS-1188///LS-2674///MCULE-7938660756///RP21841///TRA0022366///CAS-91-10-1///NCGC00357187-01///AJ-13354///AK-96006///AN-24206///BP-10363///KB-18375///OR025607///OR163543///OR226371///P362///SC-18093///ZB005851///AB1006136///DB-003242///ST2415954///TC-060209///TL8000003///D0639///FT-0631436///ST50824466///C10787///Q-8240///A843720///I01-6393///Q-200214",null,62138,"CHEBI:955","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:955","A member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6.","C8H10O3","HMDB34158","http://www.hmdb.ca/metabolites/HMDB34158",null,"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N",null,"C10787","http://www.genome.jp/dbget-bin/www_bget?C10787",null,null,"CPD-12797",154.06299418,"2,6-DIMETHOXYPHENOL","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","KLIDCXVFHGNTTM-UHFFFAOYSA-N",0,1,0,7041,"http://pubchem.ncbi.nlm.nih.gov/compound/7041","chebi///wikidata///metacyc///hmdb","2,6-DIMETHOXYPHENOL///Syringol///91-10-1///Pyrogallol 1,3-dimethyl ether///Phenol, 2,6-dimethoxy-///1,3-Dimethyl pyrogallate///2-Hydroxy-1,3-dimethoxybenzene///1,3-Dimethoxy-2-hydroxybenzene///1,3-Di-o-methylpyrogallol///2,6-dimethoxy phenol///2,6-dimethoxy-phenol///Pyrogallol dimethylether///Aldrich///2,6-Dwumetoksyfenol///UNII-4UQT464H8K///CHEBI:955///FEMA No. 3137///2,6-Dwumetoksyfenol [Polish]///KLIDCXVFHGNTTM-UHFFFAOYSA-N///EINECS 202-041-1///SBB056797///33-51-2///3DM///2,6-Dimethoxyphenyl///2,6-di-methoxyphenol///1,3-dimethylpyrogallol///PubChem10985///1,3-dimethoxypyrogallol///AC1L1NVD///Dimethoxyphenol (Related)///bmse010203///AC1Q4E9W///DSSTox_CID_31180///DSSTox_GSID_52607///2,6-Dimethoxyphenol 99+%///D135550_ALDRICH///SCHEMBL156388///W313718_ALDRICH///4UQT464H8K///CHEMBL109652///38772_FLUKA///CTK1C0816///PHENOXY, 2,6-DIMETHOXY-///ZINC154666///ACMC-209788///Tox21_303953///ANW-13638///BDBM50409535///MFCD00064434///ZINC00154666///AKOS000120263///FS-1188///LS-2674///MCULE-7938660756///RP21841///TRA0022366///CAS-91-10-1///NCGC00357187-01///AJ-13354///AK-96006///AN-24206///BP-10363///KB-18375///OR025607///OR163543///OR226371///P362///SC-18093///ZB005851///AB1006136///DB-003242///ST2415954///TC-060209///TL8000003///D0639///FT-0631436///ST50824466///C10787///Q-8240///A843720///I01-6393///Q-200214",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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phenol///XQDNFAMOIPNVES-UHFFFAOYSA-N///Phenol,5-dimethoxy-///3,5-dimethoxy-phenol///PubChem16421///ACMC-209kk2///AC1L1V2W///KSC271Q2R///SCHEMBL233829///UNII-23UXW8136A///132632_ALDRICH///AC1Q499K///AC1Q56J5///CHEMBL462989///38773_FLUKA///CHEBI:88715///CTK1H1828///23UXW8136A///HMS1715K12///PHENOXY, 3,5-DIMETHOXY-///ZINC388212///EBD42971///NSC70955///STR06179///EINECS 207-917-7///ANW-30912///AR-1E9716///MFCD00008388///NSC 70955///NSC-70955///SBB071724///ZINC00388212///AKOS000121581///AM83169///MCULE-5641512841///TRA0061988///VZ25819///Phenol, 3,5-dimethoxy- (8CI)(9CI)///AC-11324///AJ-20491///AK-35339///AN-45361///CJ-03152///KB-28763",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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7-hydroxy-6-methyl-///53811-56-6///7-Hydroxy-6-methyl-2H-1-benzopyran-2-one///ZINC00384854///AC1NTWBC///6-methyl-7-hydroxycoumarin///7-Hydroxy-6-methylcoumarin///SCHEMBL4545214///CTK1G0164///7-hydroxy-6-methylchromen-2-one///QWQWBHZHRMHXOC-UHFFFAOYSA-N///ZINC384854///AKOS022639288///7-hydroxy-6-methyl-2H-chromen-2-one///HE130566",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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[177,9.2529393,1152547.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(66.294296264648438, 1575.1129150390625), (75.026435852050781, 2242.37255859375), (78.047386169433594, 2981.768798828125), (88.022476196289062, 30970.119140625), (88.040702819824219, 2061.468994140625), (89.039390563964844, 87406.0), (90.110252380371094, 1826.5311279296875), (91.05511474609375, 4338.1484375), (92.214225769042969, 1736.194091796875), (93.037239074707031, 4195.6142578125), (103.05508422851562, 2001.6292724609375), (106.04219818115234, 3406.871337890625), (117.03408050537109, 135330.0625), (118.03756713867188, 2336.117431640625), (134.03663635253906, 20132.958984375), (135.04414367675781, 12186.201171875), (135.05335998535156, 2173.34521484375), (136.02210998535156, 2247.280029296875), (145.02883911132812, 136658.546875), (149.06011962890625, 38926.0546875), (158.06063842773438, 3378.155029296875), (162.03201293945312, 7984.47021484375), (168.70797729492188, 1802.3487548828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLKXYZVTANABHZ-REOHCLBHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0150355904921,"HLKXYZVTANABHZ-REOHCLBHSA-N",42500,"CHEBI:15859///CHEBI:32814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15859///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32814","An N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid.///The L-enantiomer N-carbamoylaspartic acid.","C5H8N2O5","HMDB00828","http://www.hmdb.ca/metabolites/HMDB00828",null,"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1","HLKXYZVTANABHZ-REOHCLBHSA-N",null,"C00438","http://www.genome.jp/dbget-bin/www_bget?C00438",null,null,"CARBAMYUL-L-ASPARTATE",176.043321356,"Ureidosuccinate","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)","HLKXYZVTANABHZ-UHFFFAOYSA-N","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1","HLKXYZVTANABHZ-REOHCLBHSA-N",0,1,0,93072,"http://pubchem.ncbi.nlm.nih.gov/compound/93072","chebi///metacyc///hmdb","Ureidosuccinate///L-Ureidosuccinate///L-Ureidosuccinic acid///2-Ureidobutanedioic acid///2-Ureidobutanedioate///Succinic acid, ureido-///EINECS 236-134-3///NSC 14983///NCD///(2S)-2-(carbamoylamino)butanedioic acid///13184-27-5///AC1L3PFY///AC1Q5QSH///SCHEMBL163120///UNII-R2521024DK///CHEBI:15859///HMDB00828///ZINC895230///AR-1I1747///AKOS017531554///DB04252///R2521024DK///AJ-24159///LS-22068///C00438///UNII-O3Y2KY16L1 component HLKXYZVTANABHZ-REOHCLBHSA-N///9371DD5F-57E8-4FF7-B962-286A843237DD",null,42500,"CHEBI:15859///CHEBI:32814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15859///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32814","An N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid.///The L-enantiomer N-carbamoylaspartic acid.","C5H8N2O5","HMDB00828","http://www.hmdb.ca/metabolites/HMDB00828",null,"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1","HLKXYZVTANABHZ-REOHCLBHSA-N",null,"C00438","http://www.genome.jp/dbget-bin/www_bget?C00438",null,null,"CARBAMYUL-L-ASPARTATE",176.043321356,"Ureidosuccinate","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)","HLKXYZVTANABHZ-UHFFFAOYSA-N","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1","HLKXYZVTANABHZ-REOHCLBHSA-N",0,1,0,93072,"http://pubchem.ncbi.nlm.nih.gov/compound/93072","chebi///metacyc///hmdb","Ureidosuccinate///L-Ureidosuccinate///L-Ureidosuccinic acid///2-Ureidobutanedioic acid///2-Ureidobutanedioate///Succinic acid, ureido-///EINECS 236-134-3///NSC 14983///NCD///(2S)-2-(carbamoylamino)butanedioic acid///13184-27-5///AC1L3PFY///AC1Q5QSH///SCHEMBL163120///UNII-R2521024DK///CHEBI:15859///HMDB00828///ZINC895230///AR-1I1747///AKOS017531554///DB04252///R2521024DK///AJ-24159///LS-22068///C00438///UNII-O3Y2KY16L1 component HLKXYZVTANABHZ-REOHCLBHSA-N///9371DD5F-57E8-4FF7-B962-286A843237DD",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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[177,9.2544166,717773.3125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.2899169921875, 1380.9215087890625), (56.953315734863281, 1500.5198974609375), (65.804450988769531, 1665.5010986328125), (78.358078002929688, 1542.53369140625), (88.022323608398438, 29420.263671875), (89.039314270019531, 9352.5185546875), (91.351219177246094, 1635.5614013671875), (93.037139892578125, 4276.51171875), (98.509025573730469, 1996.30908203125), (114.05945587158203, 1625.6707763671875), (117.03402709960938, 37694.34375), (121.80330657958984, 1941.1226806640625), (130.29617309570312, 1611.1629638671875), (134.03688049316406, 2279.220947265625), (135.0443115234375, 2528.825439453125), (135.62908935546875, 1886.2174072265625), (145.02880859375, 149333.390625), (146.03215026855469, 4120.1474609375), (149.06027221679688, 22807.140625), (154.05635070800781, 1924.366455078125), (163.03948974609375, 2029.4193115234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NEEQFPMRODQIKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00344508286831,"NEEQFPMRODQIKX-UHFFFAOYSA-N",79773,{"$nulls":3},"C5H8N2O5","HMDB29402","http://www.hmdb.ca/metabolites/HMDB29402",null,"InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N",{"$nulls":6},176.043321356,"Dencichine","InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N","InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N",0,1,0,2360,"http://pubchem.ncbi.nlm.nih.gov/compound/2360","hmdb","Dencichine///Oxalyldiaminopropionic acid///2-AMINO-3-(CARBOXYFORMAMIDO)PROPANOIC ACID///Dencichin///3-[(carboxycarbonyl)amino]alanine///2-amino-3-(oxaloamino)propanoic acid///Ox-Dapro///3-((Carboxycarbonyl)amino)alanine///BOAA///7554-90-7///Nbeta-Oxalylamino-L-alanine///C5H8N2O5///Oxalylaminoalanine///L-3-Oxalylamino-2-aminopropionic acid///BRN 2259036///3-N-Oxalyl-L-2,3-diaminopropionic acid///ODAP///beta-N-Oxalo-L-alpha,beta-diaminopropionic acid///beta-N-Oxalo-L-alpha,eta-diaminopropionic acid///(S)-beta-Oxalyl-alpha,beta-diaminopropionic acid///AC1Q5ONH///OXAMIC ACID, (2-AMINO-2-CARBOXYETHYL)-, L-///Carboxycarbonyl-aminoalanine///AC1L1DI9///AC1Q50D1///SCHEMBL1973452///118267-16-6///3-Oxalylamino-2-aminopropionic acid///AR-1F0717///2-Amino-3-(oxaloamino)propionic acid///AKOS022639273///Alanine, 3-((carboxycarbonyl)amino)-///L-Alanine, 3-((carboxycarbonyl)amino)-///AK306815///AM004180///L-2-Amino-3-(oxalylamino)propanoic acid///LS-99455///Oxamic acid, (2-amino-2-carboxyethyl)-///Y0067///120963-05-5",null,79773,{"$nulls":3},"C5H8N2O5","HMDB29402","http://www.hmdb.ca/metabolites/HMDB29402",null,"InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N",{"$nulls":6},176.043321356,"Dencichine","InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N","InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)","NEEQFPMRODQIKX-UHFFFAOYSA-N",0,1,0,2360,"http://pubchem.ncbi.nlm.nih.gov/compound/2360","hmdb","Dencichine///Oxalyldiaminopropionic acid///2-AMINO-3-(CARBOXYFORMAMIDO)PROPANOIC ACID///Dencichin///3-[(carboxycarbonyl)amino]alanine///2-amino-3-(oxaloamino)propanoic acid///Ox-Dapro///3-((Carboxycarbonyl)amino)alanine///BOAA///7554-90-7///Nbeta-Oxalylamino-L-alanine///C5H8N2O5///Oxalylaminoalanine///L-3-Oxalylamino-2-aminopropionic acid///BRN 2259036///3-N-Oxalyl-L-2,3-diaminopropionic acid///ODAP///beta-N-Oxalo-L-alpha,beta-diaminopropionic acid///beta-N-Oxalo-L-alpha,eta-diaminopropionic acid///(S)-beta-Oxalyl-alpha,beta-diaminopropionic acid///AC1Q5ONH///OXAMIC ACID, (2-AMINO-2-CARBOXYETHYL)-, L-///Carboxycarbonyl-aminoalanine///AC1L1DI9///AC1Q50D1///SCHEMBL1973452///118267-16-6///3-Oxalylamino-2-aminopropionic acid///AR-1F0717///2-Amino-3-(oxaloamino)propionic acid///AKOS022639273///Alanine, 3-((carboxycarbonyl)amino)-///L-Alanine, 3-((carboxycarbonyl)amino)-///AK306815///AM004180///L-2-Amino-3-(oxalylamino)propanoic acid///LS-99455///Oxamic acid, (2-amino-2-carboxyethyl)-///Y0067///120963-05-5",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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2855.685791015625), (89.039390563964844, 17428.916015625), (90.948402404785156, 1896.1507568359375), (91.05487060546875, 10146.53125), (93.070518493652344, 3796.699951171875), (95.049896240234375, 2868.657958984375), (100.17787933349609, 1967.370361328125), (103.05508422851562, 3007.988525390625), (106.04214477539062, 19866.990234375), (116.07160949707031, 2860.744384765625), (117.03409576416016, 68714.5390625), (119.04934692382812, 1733.1607666015625), (121.02896118164062, 28592.72265625), (121.06535339355469, 13537.34375), (122.06058502197266, 4732.41943359375), (125.00262451171875, 7626.29296875), (128.95118713378906, 12688.0341796875), (131.04928588867188, 2149.410888671875), (134.03694152832031, 11107.6318359375), (135.03224182128906, 7154.40234375), (135.04443359375, 10180.412109375), (135.94573974609375, 4180.49853515625), (145.02890014648438, 181823.703125), (146.02340698242188, 27426.181640625), (146.0338134765625, 7543.81640625), (146.96168518066406, 10346.158203125), (149.02384948730469, 717668.8125), (149.06001281738281, 47300.140625), (150.02781677246094, 19023.01171875), (150.05532836914062, 80493.296875), (153.93745422363281, 3390.950927734375), (153.95687866210938, 2817.9169921875), (159.11761474609375, 2552.848388671875), (162.03193664550781, 3827.54931640625), (163.03933715820312, 4039.9609375), (167.03459167480469, 2776.922607421875), (176.08338928222656, 2676.146240234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NUCLJNSWZCHRKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00424070495952,"NUCLJNSWZCHRKL-UHFFFAOYSA-N",83826,"CHEBI:30837///CHEBI:17536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30837///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17536","A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.///A monocarboxylic acid anion that is the  conjugate base of allantoic acid.","C4H8N4O4","HMDB01209","http://www.hmdb.ca/metabolites/HMDB01209",null,"InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N",null,"C00499","http://www.genome.jp/dbget-bin/www_bget?C00499",null,null,"ALLANTOATE",176.054554736,"Allantoic acid","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N",0,1,0,203,"http://pubchem.ncbi.nlm.nih.gov/compound/203","chebi///wikidata///metacyc///hmdb","Allantoic acid///Diureidoacetic acid///99-16-1///allantoate///diureidoacetate///bis(carbamoylamino)essigs///2,2-bis(carbamoylamino)acetic acid///Acetic acid, bis[(aminocarbonyl)amino]-///NUCLJNSWZCHRKL-UHFFFAOYSA-N///2,2-di[(aminocarbonyl)amino]acetic acid///acetic acid, bis((aminocarbonyl)amino)-///Acetic acid,2,2-bis[(aminocarbonyl)amino]-///Bis((aminocarbonyl)amino)acetic acid///Bis[(aminocarbonyl)amino]acetic acid///102185-22-8///Acetic acid, 2,2-bis((aminocarbonyl)amino)-///Acetic acid, 2,2-bis[(aminocarbonyl)amino]-///allantoic acid free acid///AC1L18PJ///AC1Q5L0Q///A7753_ALDRICH///Oprea1_555230///bis(carbamoylamino)acetic acid///A7753_SIGMA///SCHEMBL483061///CHEBI:30837///CTK4A0764///HMDB01209///ZINC895265///RJC00597///EINECS 202-735-4///AR-1I0417///CCG-51209///AKOS015837554///Bis[(aminocarbonyl)amino]acetic acid #///MCULE-5327019203///VA10212///AM001461///KB-67097///DB-007241///TC-061575///FT-0081224///FT-0631519///A15990///C00499///I04-8323///SR-01000640521-1",null,83826,"CHEBI:30837///CHEBI:17536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30837///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17536","A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.///A monocarboxylic acid anion that is the  conjugate base of allantoic acid.","C4H8N4O4","HMDB01209","http://www.hmdb.ca/metabolites/HMDB01209",null,"InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N",null,"C00499","http://www.genome.jp/dbget-bin/www_bget?C00499",null,null,"ALLANTOATE",176.054554736,"Allantoic acid","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)","NUCLJNSWZCHRKL-UHFFFAOYSA-N",0,1,0,203,"http://pubchem.ncbi.nlm.nih.gov/compound/203","chebi///wikidata///metacyc///hmdb","Allantoic acid///Diureidoacetic acid///99-16-1///allantoate///diureidoacetate///bis(carbamoylamino)essigs///2,2-bis(carbamoylamino)acetic acid///Acetic acid, bis[(aminocarbonyl)amino]-///NUCLJNSWZCHRKL-UHFFFAOYSA-N///2,2-di[(aminocarbonyl)amino]acetic acid///acetic acid, bis((aminocarbonyl)amino)-///Acetic acid,2,2-bis[(aminocarbonyl)amino]-///Bis((aminocarbonyl)amino)acetic acid///Bis[(aminocarbonyl)amino]acetic acid///102185-22-8///Acetic acid, 2,2-bis((aminocarbonyl)amino)-///Acetic acid, 2,2-bis[(aminocarbonyl)amino]-///allantoic acid free acid///AC1L18PJ///AC1Q5L0Q///A7753_ALDRICH///Oprea1_555230///bis(carbamoylamino)acetic acid///A7753_SIGMA///SCHEMBL483061///CHEBI:30837///CTK4A0764///HMDB01209///ZINC895265///RJC00597///EINECS 202-735-4///AR-1I0417///CCG-51209///AKOS015837554///Bis[(aminocarbonyl)amino]acetic acid #///MCULE-5327019203///VA10212///AM001461///KB-67097///DB-007241///TC-061575///FT-0081224///FT-0631519///A15990///C00499///I04-8323///SR-01000640521-1",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
[177,5.2018746,1053321,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935150146484375, 3350.479736328125), (59.012081146240234, 1733.2799072265625), (65.039344787597656, 4529.052734375), (70.042404174804688, 1793.325439453125), (71.590042114257812, 1607.91552734375), (72.315986633300781, 1864.586669921875), (77.569343566894531, 1687.6861572265625), (88.022239685058594, 45423.6015625), (89.03948974609375, 1855.953369140625), (91.054695129394531, 3250.79833984375), (93.070343017578125, 1990.6954345703125), (95.050148010253906, 2660.3046875), (95.925224304199219, 1883.8582763671875), (97.008308410644531, 2999.941162109375), (106.99241638183594, 4585.16015625), (117.03408813476562, 14600.046875), (121.02849578857422, 18589.89453125), (122.06002044677734, 8595.13671875), (125.00270080566406, 10041.0078125), (125.96163940429688, 1623.97314453125), (128.95108032226562, 12207.955078125), (132.53727722167969, 1997.2486572265625), (135.08116149902344, 2243.613037109375), (135.92701721191406, 2651.969970703125), (135.94528198242188, 4469.5322265625), (136.07510375976562, 2122.007080078125), (139.52972412109375, 1975.517822265625), (145.02862548828125, 34362.6796875), (146.96139526367188, 9353.6259765625), (149.02351379394531, 583671.75), (149.06004333496094, 8809.0), (150.0277099609375, 23705.18359375), (150.04353332519531, 3667.515625), (150.05502319335938, 64668.58203125), (153.93753051757812, 16909.568359375), (153.95486450195312, 3172.07666015625), (158.00273132324219, 2586.134521484375), (162.03195190429688, 2248.12255859375), (167.03407287597656, 4426.2900390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OWOHLURDBZHNGG-RXMQYKEDSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.61365398043e-06,"d":"1.61E-06"},"OWOHLURDBZHNGG-RXMQYKEDSA-N",177322,null,null,"No description","C7H10N2O2",{"$nulls":3},"InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/s1","OWOHLURDBZHNGG-RXMQYKEDSA-N",{"$nulls":6},154.07422756,"Untitled","InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)","OWOHLURDBZHNGG-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/s1","OWOHLURDBZHNGG-RXMQYKEDSA-N",0,0,0,{"$nulls":5},177322,null,null,"No description","C7H10N2O2",{"$nulls":3},"InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/s1","OWOHLURDBZHNGG-RXMQYKEDSA-N",{"$nulls":6},154.07422756,"Untitled","InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)","OWOHLURDBZHNGG-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/s1","OWOHLURDBZHNGG-RXMQYKEDSA-N",0,0,0,{"$nulls":5},12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
[177,5.1767624,4435786.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.897323608398438, 5413.3046875), (52.899936676025391, 4549.99462890625), (53.003677368164062, 2250.8857421875), (55.01898193359375, 3380.599853515625), (58.028923034667969, 2144.253662109375), (63.024021148681641, 2430.872314453125), (63.82159423828125, 2027.1363525390625), (65.039466857910156, 30951.1953125), (79.055084228515625, 5050.3271484375), (81.070701599121094, 3533.87353515625), (88.022232055664062, 42887.26953125), (89.039100646972656, 20781.53125), (91.054885864257812, 12779.861328125), (93.034111022949219, 4436.2783203125), (93.070541381835938, 9811.4140625), (95.049758911132812, 11215.759765625), (95.0860595703125, 3436.989990234375), (98.036613464355469, 2569.201171875), (98.799354553222656, 2430.48046875), (103.05478668212891, 9386.529296875), (105.0701904296875, 4376.37744140625), (106.04188537597656, 15126.466796875), (107.04959106445312, 4167.00537109375), (107.08654022216797, 5409.70166015625), (111.04463195800781, 2741.782470703125), (117.03390502929688, 78119.4296875), (117.06983947753906, 2839.9765625), (119.08607482910156, 3461.09521484375), (121.02886199951172, 100093.125), (121.03903198242188, 5570.68798828125), (121.06520843505859, 15611.33984375), (121.10132598876953, 5644.27099609375), (122.06024169921875, 14392.9140625), (125.00327301025391, 5415.7705078125), (128.95184326171875, 4062.390869140625), (130.06571960449219, 15602.0322265625), (131.04922485351562, 4222.11962890625), (131.08572387695312, 15324.0029296875), (133.10127258300781, 3311.1376953125), (134.03678894042969, 5048.23291015625), (135.03262329101562, 6792.7958984375), (135.04414367675781, 10290.7802734375), (135.08108520507812, 3980.60888671875), (136.07565307617188, 5384.166015625), (145.028564453125, 254420.625), (146.023193359375, 8483.4599609375), (146.03358459472656, 10573.353515625), (146.96171569824219, 4882.75634765625), (149.02349853515625, 3069916.0), (149.05842590332031, 58900.0390625), (150.0269775390625, 124392.515625), (150.05490112304688, 114720.3046875), (153.18870544433594, 3217.612548828125), (153.95684814453125, 2675.116455078125), (159.11738586425781, 4897.4560546875), (160.07598876953125, 31251.869140625), (161.06002807617188, 3115.656005859375), (162.03172302246094, 4263.72705078125), (163.03884887695312, 6098.90380859375), (167.03416442871094, 14161.619140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XNSGCNYTNLWRKM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.75886109877e-05,"d":"3.76E-05"},"XNSGCNYTNLWRKM-UHFFFAOYSA-N",142358,"CHEBI:83480","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83480","A pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil","C5H6ClN3O",{"$nulls":3},"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N",{"$nulls":6},159.019939492,"5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone","InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N","InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N",0,1,0,594330,"http://pubchem.ncbi.nlm.nih.gov/compound/594330","chebi","5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone///UNII-8Q5N4J5U8K///XNSGCNYTNLWRKM-UHFFFAOYSA-N///17254-80-7///5-amino-4-chloro-2-methylpyridazin-3(2H)-one///Methyldesphenylchloridazon///Chloridazon-methyldesphenyl///AC1LC4R8///3(2H)-Pyridazinone, 5-amino-4-chloro-2-methyl-///8Q5N4J5U8K///SCHEMBL7010722///CHEBI:83480///CHLORIDAZON-METHYL-DESPHENYL///ZINC32197864///AKOS006315809///AK540087///HE034312///HE318090///5-amino-4-chloro-2-methylpyridazin-3-one///5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone #///1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine///3(2H)-PYRIDAZINONE  5-AMINO-4-CHLORO-2-METHYL-",null,142358,"CHEBI:83480","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83480","A pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil","C5H6ClN3O",{"$nulls":3},"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N",{"$nulls":6},159.019939492,"5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone","InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N","InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3","XNSGCNYTNLWRKM-UHFFFAOYSA-N",0,1,0,594330,"http://pubchem.ncbi.nlm.nih.gov/compound/594330","chebi","5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone///UNII-8Q5N4J5U8K///XNSGCNYTNLWRKM-UHFFFAOYSA-N///17254-80-7///5-amino-4-chloro-2-methylpyridazin-3(2H)-one///Methyldesphenylchloridazon///Chloridazon-methyldesphenyl///AC1LC4R8///3(2H)-Pyridazinone, 5-amino-4-chloro-2-methyl-///8Q5N4J5U8K///SCHEMBL7010722///CHEBI:83480///CHLORIDAZON-METHYL-DESPHENYL///ZINC32197864///AKOS006315809///AK540087///HE034312///HE318090///5-amino-4-chloro-2-methylpyridazin-3-one///5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone #///1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine///3(2H)-PYRIDAZINONE  5-AMINO-4-CHLORO-2-METHYL-",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
[177,5.1888203,2031319.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.897956848144531, 3169.010009765625), (55.935150146484375, 7202.71240234375), (64.744400024414062, 1789.8626708984375), (65.039360046386719, 9521.6513671875), (79.726737976074219, 1828.6700439453125), (86.301612854003906, 1812.099853515625), (88.022224426269531, 42764.88671875), (89.039215087890625, 4716.1982421875), (91.054595947265625, 3840.86328125), (93.070564270019531, 3107.019775390625), (99.640716552734375, 2159.1826171875), (103.05437469482422, 4840.92236328125), (106.04158020019531, 3013.2392578125), (107.04935455322266, 3545.13525390625), (117.03391265869141, 31010.0625), (117.07044982910156, 1901.1041259765625), (121.02881622314453, 51364.3515625), (121.10133361816406, 2242.491455078125), (122.06044769287109, 1993.2735595703125), (125.00291442871094, 7619.07763671875), (128.95127868652344, 7994.0537109375), (131.04994201660156, 3526.146240234375), (135.03152465820312, 2456.766845703125), (135.044677734375, 2385.70068359375), (135.9453125, 2334.003173828125), (144.53706359863281, 1998.9013671875), (145.0284423828125, 89398.3828125), (146.02320861816406, 2990.574462890625), (146.03411865234375, 2724.544677734375), (146.96134948730469, 10174.673828125), (149.02348327636719, 1250253.375), (149.05911254882812, 25075.166015625), (150.02690124511719, 57369.33203125), (150.05450439453125, 29349.009765625), (153.93603515625, 2167.887939453125), (153.95602416992188, 3711.36328125), (158.96127319335938, 2335.331298828125), (160.07655334472656, 2957.931396484375), (162.03109741210938, 2595.439208984375), (167.03387451171875, 8257.3642578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WHKRHBLAJFYZKF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.29697140891e-05,"d":"7.30E-05"},"WHKRHBLAJFYZKF-UHFFFAOYSA-N",134009,{"$nulls":3},"C8H10O3",{"$nulls":3},"InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N",{"$nulls":6},154.06299418,"3-Hydroxy-4-methoxybenzyl alcohol","InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N",0,1,0,78089,"http://pubchem.ncbi.nlm.nih.gov/compound/78089","wikidata","3-Hydroxy-4-methoxybenzyl alcohol///4383-06-6///5-(Hydroxymethyl)-2-methoxyphenol///3-Hydroxy-4-methoxybenzylalcohol///Isovanillyl alcohol///WHKRHBLAJFYZKF-UHFFFAOYSA-N///4-Methoxy-3-hydroxy benzyl alcohol///3-Hydroxy-4-Methoxy Benzyl Alcohol///MFCD00004644///SBB064953///NSC93802///PubChem15050///AC1L2UGP///AC1Q79YD///KSC495I5L///SCHEMBL347472///188433_ALDRICH///AC1Q469H///55560_FLUKA///CTK3J5455///ZINC395646///3-hydroxy-4-methoxy-benzyl alcohol///ACN-S003475///CS-M0791///EINECS 224-489-7///ANW-13892///AR-1G5617///NSC-93802///ZINC00395646///5-(Hydroxymethyl)-2-methoxyphenol #///AKOS000249585///Benzenemethanol, 3-hydroxy-4-methoxy-///CS22314///DS-1156///FS-3173///MCULE-2455638217///AJ-21551///AK-46780///BR-46780///KB-32138///OR021860///SY006442///ZB012577///DB-014081///ST2410727///TR-016986///4CH-015584///FT-0645677///I0648///ST50824467",null,134009,{"$nulls":3},"C8H10O3",{"$nulls":3},"InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N",{"$nulls":6},154.06299418,"3-Hydroxy-4-methoxybenzyl alcohol","InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3","WHKRHBLAJFYZKF-UHFFFAOYSA-N",0,1,0,78089,"http://pubchem.ncbi.nlm.nih.gov/compound/78089","wikidata","3-Hydroxy-4-methoxybenzyl alcohol///4383-06-6///5-(Hydroxymethyl)-2-methoxyphenol///3-Hydroxy-4-methoxybenzylalcohol///Isovanillyl alcohol///WHKRHBLAJFYZKF-UHFFFAOYSA-N///4-Methoxy-3-hydroxy benzyl alcohol///3-Hydroxy-4-Methoxy Benzyl Alcohol///MFCD00004644///SBB064953///NSC93802///PubChem15050///AC1L2UGP///AC1Q79YD///KSC495I5L///SCHEMBL347472///188433_ALDRICH///AC1Q469H///55560_FLUKA///CTK3J5455///ZINC395646///3-hydroxy-4-methoxy-benzyl alcohol///ACN-S003475///CS-M0791///EINECS 224-489-7///ANW-13892///AR-1G5617///NSC-93802///ZINC00395646///5-(Hydroxymethyl)-2-methoxyphenol #///AKOS000249585///Benzenemethanol, 3-hydroxy-4-methoxy-///CS22314///DS-1156///FS-3173///MCULE-2455638217///AJ-21551///AK-46780///BR-46780///KB-32138///OR021860///SY006442///ZB012577///DB-014081///ST2410727///TR-016986///4CH-015584///FT-0645677///I0648///ST50824467",null,12971,"WT","WaterND",3167.62893867,1050.79870316,3.01449642938,0.0235635669942,"177.0662@11.06",0.166153039203,11.06]
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0.00054857990946]",0.00433390962628,"SQFRYZPEWOZAKJ-UHFFFAOYSA-N",115402,"CHEBI:88549","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88549",null,"C13H20O","HMDB37139","http://www.hmdb.ca/metabolites/HMDB37139",null,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N",{"$nulls":6},192.15141526,"4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N",0,1,0,577126,"http://pubchem.ncbi.nlm.nih.gov/compound/577126","chebi///hmdb","4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone///20483-36-7///UNII-XZS4VD987O///SQFRYZPEWOZAKJ-UHFFFAOYSA-N///4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one///4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one///2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-///FEMA No. 3447///Dehydrodihydroionone///Dihydrodehydro-beta-ionone///AC1LB69J///AC1Q5GZ1///XZS4VD987O///Dihydrodehydro-.beta.-ionone///SCHEMBL10460910///CTK4E4325///EINECS 243-847-3///AR-1F5765///ZINC14822344///7,8-Dihydro-3,4-dehydro-.beta.-ionone///OR048051///KB-309307///4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanone///4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one///2-Butanone,4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-///4-(2,6,6-trimethyl cyclohexa-1,3-dienyl) butane-2-one",null,115402,"CHEBI:88549","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88549",null,"C13H20O","HMDB37139","http://www.hmdb.ca/metabolites/HMDB37139",null,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N",{"$nulls":6},192.15141526,"4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3","SQFRYZPEWOZAKJ-UHFFFAOYSA-N",0,1,0,577126,"http://pubchem.ncbi.nlm.nih.gov/compound/577126","chebi///hmdb","4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone///20483-36-7///UNII-XZS4VD987O///SQFRYZPEWOZAKJ-UHFFFAOYSA-N///4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one///4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one///2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-///FEMA No. 3447///Dehydrodihydroionone///Dihydrodehydro-beta-ionone///AC1LB69J///AC1Q5GZ1///XZS4VD987O///Dihydrodehydro-.beta.-ionone///SCHEMBL10460910///CTK4E4325///EINECS 243-847-3///AR-1F5765///ZINC14822344///7,8-Dihydro-3,4-dehydro-.beta.-ionone///OR048051///KB-309307///4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanone///4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one///2-Butanone,4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-///4-(2,6,6-trimethyl cyclohexa-1,3-dienyl) butane-2-one",null,6993,"WT","WaterND",-375665.63747,126849.692165,-2.96150216101,0.0252337668101,"215.1389@2.35",0.171560442324,2.35]
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0.00054857990946]",0.000619491700567,"LENNRXOJHWNHSD-UHFFFAOYSA-N",66883,{"$nulls":3},"C10H15NO3",{"$nulls":3},"InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N",{"$nulls":6},197.10519334,"Ethylnorepinephrine","InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N","InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N",0,1,0,18538,"http://pubchem.ncbi.nlm.nih.gov/compound/18538","wikidata","Ethylnorepinephrine///Ethylnorsprarenin///UNII-M6AY4VCZ0A///536-24-3///4-(2-amino-1-hydroxybutyl)benzene-1,2-diol///Ethylnoradrenaline///Ethylnorepinephrine hydrochloride///Spectrum_001541///SpecPlus_000790///Spectrum2_001644///Spectrum3_001899///Spectrum4_000584///Spectrum5_001482///M6AY4VCZ0A///AC1L2C9U///2-Amino-1- -1-butanol///E.N.E///BSPBio_003438///KBioGR_001048///KBioSS_002021///CHEMBL31159///DivK1c_006886///SCHEMBL249736///SPBio_001767///E.N.S.///3198-07-0 (hydrochloride)///CTK8J1165///KBio1_001830///KBio2_002021///KBio2_004589///KBio2_007157///KBio3_002941///LENNRXOJHWNHSD-UHFFFAOYSA-N///HY-B1105///AKOS009586867///CS-4701///NCGC00178063-01///FT-0668349///4-(2-Amino-1-hydroxybutyl)-1,2-benzenediol///alpha-(1-Aminopropyl)-3,4-dihydroxybenzyl alcohol",null,66883,{"$nulls":3},"C10H15NO3",{"$nulls":3},"InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N",{"$nulls":6},197.10519334,"Ethylnorepinephrine","InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N","InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","LENNRXOJHWNHSD-UHFFFAOYSA-N",0,1,0,18538,"http://pubchem.ncbi.nlm.nih.gov/compound/18538","wikidata","Ethylnorepinephrine///Ethylnorsprarenin///UNII-M6AY4VCZ0A///536-24-3///4-(2-amino-1-hydroxybutyl)benzene-1,2-diol///Ethylnoradrenaline///Ethylnorepinephrine hydrochloride///Spectrum_001541///SpecPlus_000790///Spectrum2_001644///Spectrum3_001899///Spectrum4_000584///Spectrum5_001482///M6AY4VCZ0A///AC1L2C9U///2-Amino-1- -1-butanol///E.N.E///BSPBio_003438///KBioGR_001048///KBioSS_002021///CHEMBL31159///DivK1c_006886///SCHEMBL249736///SPBio_001767///E.N.S.///3198-07-0 (hydrochloride)///CTK8J1165///KBio1_001830///KBio2_002021///KBio2_004589///KBio2_007157///KBio3_002941///LENNRXOJHWNHSD-UHFFFAOYSA-N///HY-B1105///AKOS009586867///CS-4701///NCGC00178063-01///FT-0668349///4-(2-Amino-1-hydroxybutyl)-1,2-benzenediol///alpha-(1-Aminopropyl)-3,4-dihydroxybenzyl alcohol",null,6993,"WT","WaterND",-375665.63747,126849.692165,-2.96150216101,0.0252337668101,"215.1389@2.35",0.171560442324,2.35]
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6420063///3-((3,4-Dihydroxy-5-nitrophenyl)methylene)-2,4-pentanedione///2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-///3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione///Nitecapona///Nitecaponum///3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedione///OR462///OR-462///AC1NUYYN///SCHEMBL128420///3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione///C12H11NO6///CTK8E7012///UPMRZALMHVUCIN-UHFFFAOYSA-N///BDBM50017848///ZINC35645588///AKOS024462971///AJ-92012///AK160512///BC283330///OR061666///OR206341///LS-101702///4CH-020994///98BS722498///FT-0672738///ST24041410///D03241///3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione///3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione///2,4-Pentanedione,3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-",null,123126,{"$nulls":3},"C12H11NO6","HMDB41949","http://www.hmdb.ca/metabolites/HMDB41949",null,"InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3","UPMRZALMHVUCIN-UHFFFAOYSA-N",null,"D03241","http://www.genome.jp/dbget-bin/www_bget?D03241",null,null,"CPD-7663",265.058637072,"Nitecapone","InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3","UPMRZALMHVUCIN-UHFFFAOYSA-N","InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3","UPMRZALMHVUCIN-UHFFFAOYSA-N",0,1,0,5464105,"http://pubchem.ncbi.nlm.nih.gov/compound/5464105","metacyc///hmdb","Nitecapone///116313-94-1///3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione///OR 462///Nitecaponum [INN-Latin]///Nitecapona [INN-Spanish]///CHEMBL167055///UNII-98BS722498///Nitecapone (INN)///Nitecapone [INN]///3-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione///BRN 6420063///3-((3,4-Dihydroxy-5-nitrophenyl)methylene)-2,4-pentanedione///2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-///3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione///Nitecapona///Nitecaponum///3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedione///OR462///OR-462///AC1NUYYN///SCHEMBL128420///3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione///C12H11NO6///CTK8E7012///UPMRZALMHVUCIN-UHFFFAOYSA-N///BDBM50017848///ZINC35645588///AKOS024462971///AJ-92012///AK160512///BC283330///OR061666///OR206341///LS-101702///4CH-020994///98BS722498///FT-0672738///ST24041410///D03241///3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione///3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione///2,4-Pentanedione,3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-",null,5670,"WT","WaterND",871181.2776,188480.145075,4.62213819527,3.60726523912E-3,"266.0639@2.63",0.0534702630656,2.63]
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GC-6506///Fenthion S 2145 oxon///3254-63-5///Phosphoric acid, dimethyl 4-(methylthio)phenyl ester///HSDB 1589///4-Methylthiophenyldimethyl phosphate///ENT 25734///EPA Pesticide Chemical Code 370100///GC 6506///HA-1200///BRN 2458575///Dimethyl 4-(methylthio)phenyl phosphate///GC-6506-WETTABLE POWDER GRANULES///AI3-25734///Dimethyl-p-(methylthiofenyl)fosfat [Czech]///Phenol, p-(methylthio)-, dimethyl phosphate///DIMETHYL P-(METHYLTHIO)PHENYL PHOSPHATE///O,O-Dimethyl O-(4-methylmercaptophenyl) phosphate///Phosphoric acid, dimethyl p-(methylthio)phenyl ester///AC1L2CGF///UNII-2W78A2FD6N///2W78A2FD6N///SCHEMBL5933784///Dimethyl-p-(methylthiofenyl)fosfat///dimethyl 4-(methylthio)phenyl ester///GC-6506///HE052839///OR258086///dimethyl (4-methylsulfanylphenyl) phosphate///dimethyl 4-(methylsulfanyl)phenyl phosphate///LS-107813",null,12315,{"$nulls":3},"C9H13O4PS",{"$nulls":3},"InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3","BUDNNLHZOCBLAU-UHFFFAOYSA-N",{"$nulls":6},248.027216526,"Caswell No. 370","InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3","BUDNNLHZOCBLAU-UHFFFAOYSA-N","InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3","BUDNNLHZOCBLAU-UHFFFAOYSA-N",0,1,0,18621,"http://pubchem.ncbi.nlm.nih.gov/compound/18621","wikidata","Caswell No. 370///Allied GC-6506///Fenthion S 2145 oxon///3254-63-5///Phosphoric acid, dimethyl 4-(methylthio)phenyl ester///HSDB 1589///4-Methylthiophenyldimethyl phosphate///ENT 25734///EPA Pesticide Chemical Code 370100///GC 6506///HA-1200///BRN 2458575///Dimethyl 4-(methylthio)phenyl phosphate///GC-6506-WETTABLE POWDER GRANULES///AI3-25734///Dimethyl-p-(methylthiofenyl)fosfat [Czech]///Phenol, p-(methylthio)-, dimethyl phosphate///DIMETHYL P-(METHYLTHIO)PHENYL PHOSPHATE///O,O-Dimethyl O-(4-methylmercaptophenyl) phosphate///Phosphoric acid, dimethyl p-(methylthio)phenyl ester///AC1L2CGF///UNII-2W78A2FD6N///2W78A2FD6N///SCHEMBL5933784///Dimethyl-p-(methylthiofenyl)fosfat///dimethyl 4-(methylthio)phenyl ester///GC-6506///HE052839///OR258086///dimethyl (4-methylsulfanylphenyl) phosphate///dimethyl 4-(methylsulfanyl)phenyl phosphate///LS-107813",null,5670,"WT","WaterND",871181.2776,188480.145075,4.62213819527,3.60726523912E-3,"266.0639@2.63",0.0534702630656,2.63]
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acid.","C18H28O3",{"$nulls":3},"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",{"$nulls":3},"LMFA02010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02010001",null,292.203844756,"12-Oxo-pda","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)","PMTMAFAPLCGXGK-UHFFFAOYSA-N","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",0,1,0,5280411,"http://pubchem.ncbi.nlm.nih.gov/compound/5280411","chebi///lipidmaps","12-Oxo-pda///12-OPDA///12-Oxo-10,15(Z)-phytodienoic acid///12-Oxo-phytodienoic acid///(9S,13S)-12-oxo-phytodienoic acid///12-Oxophytodienoic acid///(15Z)-12-Oxophyto-10,15-dienoate///(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid///8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid///85551-10-6///o-Phytodienoic acid///8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid///AC1NQX05///SCHEMBL594566///8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid///MEGxp0_001329///ACon1_001835///CHEBI:15560///67204-66-4///CMC_7397///ZINC4095588///cis-(+)-12-Oxo-phytodienoic acid///(9S,13S)-12-Oxophytodienoic acid///1175AH///CMC_13962///LMFA02010001///9(S),13(S)-12-Oxo-PDA///NCGC00180091-01///LP009145///(15Z)-12-Oxophyto-10,15-dienoic acid///C01226///(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid///4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid///BRD-K61835853-001-01-6///3B1-008547///2-cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (1S,5S)-///8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid///2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-, [1S-[1alpha,5alpha(Z)]]-",null,94842,"CHEBI:57411///CHEBI:15560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57411///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15560","Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid.","C18H28O3",{"$nulls":3},"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",{"$nulls":3},"LMFA02010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02010001",null,292.203844756,"12-Oxo-pda","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)","PMTMAFAPLCGXGK-UHFFFAOYSA-N","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",0,1,0,5280411,"http://pubchem.ncbi.nlm.nih.gov/compound/5280411","chebi///lipidmaps","12-Oxo-pda///12-OPDA///12-Oxo-10,15(Z)-phytodienoic acid///12-Oxo-phytodienoic acid///(9S,13S)-12-oxo-phytodienoic acid///12-Oxophytodienoic acid///(15Z)-12-Oxophyto-10,15-dienoate///(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid///8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid///85551-10-6///o-Phytodienoic acid///8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid///AC1NQX05///SCHEMBL594566///8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid///MEGxp0_001329///ACon1_001835///CHEBI:15560///67204-66-4///CMC_7397///ZINC4095588///cis-(+)-12-Oxo-phytodienoic acid///(9S,13S)-12-Oxophytodienoic acid///1175AH///CMC_13962///LMFA02010001///9(S),13(S)-12-Oxo-PDA///NCGC00180091-01///LP009145///(15Z)-12-Oxophyto-10,15-dienoic acid///C01226///(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid///4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid///BRD-K61835853-001-01-6///3B1-008547///2-cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (1S,5S)-///8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid///2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-, [1S-[1alpha,5alpha(Z)]]-",null,1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,5.81]
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group.","C16H30O3",{"$nulls":3},"InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+","YSNNTXAJZMWJCI-WYMLVPIESA-N",{"$nulls":6},270.21949482,"SCHEMBL7955963","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)","YSNNTXAJZMWJCI-UHFFFAOYSA-N","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+","YSNNTXAJZMWJCI-WYMLVPIESA-N",0,1,0,86289802,"http://pubchem.ncbi.nlm.nih.gov/compound/86289802","chebi","SCHEMBL7955963///CHEBI:79170///trans-16-hydroxyhexadec-2-enoic acid///(2E)-16-hydroxyhexadec-2-enoic acid",null,150127,"CHEBI:79170","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79170","An omega-hydroxy fatty acid that is trans-2-hexadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group.","C16H30O3",{"$nulls":3},"InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+","YSNNTXAJZMWJCI-WYMLVPIESA-N",{"$nulls":6},270.21949482,"SCHEMBL7955963","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)","YSNNTXAJZMWJCI-UHFFFAOYSA-N","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+","YSNNTXAJZMWJCI-WYMLVPIESA-N",0,1,0,86289802,"http://pubchem.ncbi.nlm.nih.gov/compound/86289802","chebi","SCHEMBL7955963///CHEBI:79170///trans-16-hydroxyhexadec-2-enoic acid///(2E)-16-hydroxyhexadec-2-enoic acid",null,1083,"WT","WaterND",-29206974.9856,11681503.7754,-2.50027526825,0.0465109082335,"293.2113@5.81",0.230478638931,5.81]
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(275.2008056640625, 4342301.0), (276.20416259765625, 510734.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PMTMAFAPLCGXGK-JMTMCXQRSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0754288936418,"PMTMAFAPLCGXGK-JMTMCXQRSA-N",94842,"CHEBI:57411///CHEBI:15560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57411///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15560","Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid.","C18H28O3",{"$nulls":3},"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",{"$nulls":3},"LMFA02010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02010001",null,292.203844756,"12-Oxo-pda","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)","PMTMAFAPLCGXGK-UHFFFAOYSA-N","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",0,1,0,5280411,"http://pubchem.ncbi.nlm.nih.gov/compound/5280411","chebi///lipidmaps","12-Oxo-pda///12-OPDA///12-Oxo-10,15(Z)-phytodienoic acid///12-Oxo-phytodienoic acid///(9S,13S)-12-oxo-phytodienoic acid///12-Oxophytodienoic acid///(15Z)-12-Oxophyto-10,15-dienoate///(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid///8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid///85551-10-6///o-Phytodienoic acid///8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid///AC1NQX05///SCHEMBL594566///8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid///MEGxp0_001329///ACon1_001835///CHEBI:15560///67204-66-4///CMC_7397///ZINC4095588///cis-(+)-12-Oxo-phytodienoic acid///(9S,13S)-12-Oxophytodienoic acid///1175AH///CMC_13962///LMFA02010001///9(S),13(S)-12-Oxo-PDA///NCGC00180091-01///LP009145///(15Z)-12-Oxophyto-10,15-dienoic acid///C01226///(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid///4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid///BRD-K61835853-001-01-6///3B1-008547///2-cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (1S,5S)-///8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid///2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-, [1S-[1alpha,5alpha(Z)]]-",null,94842,"CHEBI:57411///CHEBI:15560","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57411///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15560","Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid.","C18H28O3",{"$nulls":3},"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",{"$nulls":3},"LMFA02010001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02010001",null,292.203844756,"12-Oxo-pda","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)","PMTMAFAPLCGXGK-UHFFFAOYSA-N","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1","PMTMAFAPLCGXGK-JMTMCXQRSA-N",0,1,0,5280411,"http://pubchem.ncbi.nlm.nih.gov/compound/5280411","chebi///lipidmaps","12-Oxo-pda///12-OPDA///12-Oxo-10,15(Z)-phytodienoic acid///12-Oxo-phytodienoic acid///(9S,13S)-12-oxo-phytodienoic acid///12-Oxophytodienoic acid///(15Z)-12-Oxophyto-10,15-dienoate///(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid///8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid///85551-10-6///o-Phytodienoic acid///8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid///AC1NQX05///SCHEMBL594566///8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid///MEGxp0_001329///ACon1_001835///CHEBI:15560///67204-66-4///CMC_7397///ZINC4095588///cis-(+)-12-Oxo-phytodienoic acid///(9S,13S)-12-Oxophytodienoic acid///1175AH///CMC_13962///LMFA02010001///9(S),13(S)-12-Oxo-PDA///NCGC00180091-01///LP009145///(15Z)-12-Oxophyto-10,15-dienoic acid///C01226///(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid///4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid///BRD-K61835853-001-01-6///3B1-008547///2-cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (1S,5S)-///8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid///2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-, 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composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group.","C18H28O3","HMDB30996","http://www.hmdb.ca/metabolites/HMDB30996",null,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+","OYKAXBUWOIRLGF-VMBRNALUSA-N",null,"C16320","http://www.genome.jp/dbget-bin/www_bget?C16320","LMFA10000002","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA10000002","CPD-8680",292.203844756,"Colnelenic 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205-491-7///ANW-20634///AR-1I3520///CD3780///KF 96L1.5///SH 200-1.5CS///AKOS015840181///ZINC169747811///RL01737///AK162521///AN-43886///OR026023///OR219183///DB-042574///TR-005351///D2314///D3780///ST24036564///S05500///1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane 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decamethyl-///1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane///Tetrasiloxane, 1,1,1,3,3,5,5,7,7,7-decamethyl-///decamethyletrasiloxane///decamethyl tetrasiloxane///ACMC-209cmk///AC1Q55JK///UNII-C23WAL597T///SCHEMBL33683///DC 200 Fluid 1.5///235679_ALDRICH///C23WAL597T///Jsp002448///CTK4C2726///YFCGDEUVHLPRCZ-UHFFFAOYSA-///YFCGDEUVHLPRCZ-UHFFFAOYSA-N///[(CH3)3SiOSi(CH3)2]2O///EINECS 205-491-7///ANW-20634///AR-1I3520///CD3780///KF 96L1.5///SH 200-1.5CS///AKOS015840181///ZINC169747811///RL01737///AK162521///AN-43886///OR026023///OR219183///DB-042574///TR-005351///D2314///D3780///ST24036564///S05500///1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane 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ACID///AC1N0YRE///SCHEMBL4859015///STOCK5S-98930///STK582320///AKOS000189229///AKOS016286648///MCULE-3684939158///VZ32925///AM023015///HE058425///FT-0698323///ST50319588///I-1570///A823391///2-(2-indol-3-ylacetylamino)-4-methylpentanoic acid///2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid///2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]-4-methylpentanoic 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ACID///AC1N0YRE///SCHEMBL4859015///STOCK5S-98930///STK582320///AKOS000189229///AKOS016286648///MCULE-3684939158///VZ32925///AM023015///HE058425///FT-0698323///ST50319588///I-1570///A823391///2-(2-indol-3-ylacetylamino)-4-methylpentanoic acid///2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid///2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]-4-methylpentanoic acid",null,12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,6.35]
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L-leucine.","C16H20N2O3",{"$nulls":3},"InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1","HCZNPUHZYPPINM-AWEZNQCLSA-N",{"$nulls":6},288.1473925,"N-(3-Indolylacetyl)-L-leucine","InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)","HCZNPUHZYPPINM-UHFFFAOYSA-N","InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1","HCZNPUHZYPPINM-AWEZNQCLSA-N",0,1,0,688142,"http://pubchem.ncbi.nlm.nih.gov/compound/688142","chebi","N-(3-Indolylacetyl)-L-leucine///IAA-L-Leu///IAA-Leu///N-(indole-3-acetyl)leucine///N-(1H-indol-3-ylacetyl)-L-leucine///36838-63-8///Indole-3-acetyl-L-leucine///AC1LELFI///SCHEMBL1285859///N-(indole-3-acetyl)-L-leucine///STOCK1N-68741///CHEBI:71675///ZINC56758///HCZNPUHZYPPINM-AWEZNQCLSA-N///MFCD00075335///AKOS010401188///MCULE-2902812697///(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid",null,40225,"CHEBI:71675","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71675","An N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine.","C16H20N2O3",{"$nulls":3},"InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1","HCZNPUHZYPPINM-AWEZNQCLSA-N",{"$nulls":6},288.1473925,"N-(3-Indolylacetyl)-L-leucine","InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)","HCZNPUHZYPPINM-UHFFFAOYSA-N","InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1","HCZNPUHZYPPINM-AWEZNQCLSA-N",0,1,0,688142,"http://pubchem.ncbi.nlm.nih.gov/compound/688142","chebi","N-(3-Indolylacetyl)-L-leucine///IAA-L-Leu///IAA-Leu///N-(indole-3-acetyl)leucine///N-(1H-indol-3-ylacetyl)-L-leucine///36838-63-8///Indole-3-acetyl-L-leucine///AC1LELFI///SCHEMBL1285859///N-(indole-3-acetyl)-L-leucine///STOCK1N-68741///CHEBI:71675///ZINC56758///HCZNPUHZYPPINM-AWEZNQCLSA-N///MFCD00075335///AKOS010401188///MCULE-2902812697///(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid",null,6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,6.11]
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77493///NSC-77493///HE348190///KB-294224///7-hydroxy-3-(4-methoxyphenyl)-4-propylchromen-2-one///7-hydroxy-3-(4-methoxyphenyl)-4-propyl-chromen-2-one",null,27924,"CHEBI:79571","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79571","A hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 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alpha-(1right2)-linkage.","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1","LGZDMFLDPIGJEV-RTCVGBHASA-N",{"$nulls":6},310.126382284,"alpha-L-Rha-(1->2)-alpha-L-Rha","InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3","LGZDMFLDPIGJEV-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1","LGZDMFLDPIGJEV-RTCVGBHASA-N",0,1,0,46224590,"http://pubchem.ncbi.nlm.nih.gov/compound/46224590","chebi","alpha-L-Rha-(1->2)-alpha-L-Rha///CHEBI:59641///2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose///6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose///6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose///alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose///Epitope ID:133754///alpha-L-Rhap-(1->2)-alpha-L-Rhap///2-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranose///WURCS=1.0/2,1/[12211m|1,5][12211m|1,5]1+1,2+2",null,67498,"CHEBI:59641","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59641","A disaccharide consisting of two L-rhamnopyranose units joined by an alpha-(1right2)-linkage.","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1","LGZDMFLDPIGJEV-RTCVGBHASA-N",{"$nulls":6},310.126382284,"alpha-L-Rha-(1->2)-alpha-L-Rha","InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3","LGZDMFLDPIGJEV-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1","LGZDMFLDPIGJEV-RTCVGBHASA-N",0,1,0,46224590,"http://pubchem.ncbi.nlm.nih.gov/compound/46224590","chebi","alpha-L-Rha-(1->2)-alpha-L-Rha///CHEBI:59641///2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose///6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose///6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose///alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose///Epitope ID:133754///alpha-L-Rhap-(1->2)-alpha-L-Rhap///2-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranose///WURCS=1.0/2,1/[12211m|1,5][12211m|1,5]1+1,2+2",null,5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,6.35]
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Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity.","C19H18O4",{"$nulls":3},"InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N",{"$nulls":6},310.120509056,"Isotanshinone IIB","InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N",0,1,0,184102,"http://pubchem.ncbi.nlm.nih.gov/compound/184102","chebi","Isotanshinone IIB///4-(hydroxymethyl)-4,8-dimethyl-1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione///CHEBI:66098///109664-01-9///Phenanthro[3,2-b]furan-7,11-dione,1,2,3,4-tetrahydro-4-(hydroxymethyl)-4,8-dimethyl- (9CI)///ACMC-20cdc1///AC1Q6KET///AC1L4E95///CHEMBL509426///CTK4A6610///AR-1F7050///PL005730///4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione///6-(HYDROXYMETHYL)-6,13-DIMETHYL-15-OXATETRACYCLO[8.7.0.0(2),?.0(1)(2),(1)?]HEPTADECA-1(10),2(7),8,12(16),13-PENTAENE-11,17-DIONE",null,127758,"CHEBI:66098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66098","A diterpenoid that is  1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity.","C19H18O4",{"$nulls":3},"InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N",{"$nulls":6},310.120509056,"Isotanshinone IIB","InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3","VIDDDTBBUDIKKK-UHFFFAOYSA-N",0,1,0,184102,"http://pubchem.ncbi.nlm.nih.gov/compound/184102","chebi","Isotanshinone IIB///4-(hydroxymethyl)-4,8-dimethyl-1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione///CHEBI:66098///109664-01-9///Phenanthro[3,2-b]furan-7,11-dione,1,2,3,4-tetrahydro-4-(hydroxymethyl)-4,8-dimethyl- (9CI)///ACMC-20cdc1///AC1Q6KET///AC1L4E95///CHEMBL509426///CTK4A6610///AR-1F7050///PL005730///4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione///6-(HYDROXYMETHYL)-6,13-DIMETHYL-15-OXATETRACYCLO[8.7.0.0(2),?.0(1)(2),(1)?]HEPTADECA-1(10),2(7),8,12(16),13-PENTAENE-11,17-DIONE",null,6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,6.11]
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[311,6.109551,2016025.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.561683654785156, 1602.013427734375), (51.864181518554688, 2010.7081298828125), (65.365158081054688, 2102.8095703125), (67.054977416992188, 2634.662353515625), (69.071044921875, 2042.734619140625), (71.086280822753906, 5352.2685546875), (81.070358276367188, 4826.67919921875), (83.086288452148438, 2280.6796875), (93.070579528808594, 2659.2265625), (94.676292419433594, 1997.793701171875), (95.086235046386719, 3039.78369140625), (97.102188110351562, 3207.758544921875), (103.92869567871094, 2025.4013671875), (107.04989624023438, 2196.00341796875), (107.08600616455078, 3462.261962890625), (123.08115386962891, 2405.358642578125), (125.09651184082031, 3282.437744140625), (133.10147094726562, 4465.126953125), (142.93893432617188, 58359.1796875), (209.11813354492188, 12773.09375), (218.787353515625, 2381.39599609375), (227.48211669921875, 2371.290771484375), (237.11271667480469, 17241.779296875), (271.90185546875, 2222.056884765625), (275.20147705078125, 17151.50390625), (279.10299682617188, 3017.615478515625), (293.21176147460938, 151672.375), (294.055419921875, 2939.502197265625), (294.21603393554688, 5358.6474609375), (296.727294921875, 2579.976806640625), (310.3123779296875, 7528.33935546875), (310.34716796875, 5101.52197265625), (311.05648803710938, 8603.904296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XCEKLBSFNZXDES-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000345199652468,"XCEKLBSFNZXDES-UHFFFAOYSA-N",139415,"CHEBI:70126","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70126","A natural product found in Stemona aphylla. ","C17H20O4",{"$nulls":3},"InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N",{"$nulls":6},288.13615912,"Stilbostemin F","InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N","InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N",0,1,0,636713,"http://pubchem.ncbi.nlm.nih.gov/compound/636713","chebi","Stilbostemin F///CHEBI:70126///3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methylphenol///AC1LCSS4///CHEMBL464292///3-[2-(3-Hydroxy-2-methoxy-phenyl)-ethyl]-5-methoxy-2-methyl-phenol///phenol, 3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methyl-///InChI=1/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H",null,139415,"CHEBI:70126","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70126","A natural product found in Stemona aphylla. ","C17H20O4",{"$nulls":3},"InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N",{"$nulls":6},288.13615912,"Stilbostemin F","InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N","InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3","XCEKLBSFNZXDES-UHFFFAOYSA-N",0,1,0,636713,"http://pubchem.ncbi.nlm.nih.gov/compound/636713","chebi","Stilbostemin F///CHEBI:70126///3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methylphenol///AC1LCSS4///CHEMBL464292///3-[2-(3-Hydroxy-2-methoxy-phenyl)-ethyl]-5-methoxy-2-methyl-phenol///phenol, 3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methyl-///InChI=1/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H",null,5509,"WT","WaterND",-1293719.52309,396878.062161,-3.25974057636,0.0172544097755,"311.1268@6.35",0.141600324414,6.35]
[311,5.0902801,6134617,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018348693847656, 2576.963134765625), (69.348670959472656, 3043.2509765625), (78.284126281738281, 2955.55810546875), (81.070732116699219, 3828.372314453125), (91.054817199707031, 4763.4072265625), (94.041915893554688, 3130.388427734375), (103.78098297119141, 3391.22705078125), (105.07061767578125, 25885.06640625), (107.04978179931641, 32972.83984375), (109.065185546875, 22785.916015625), (121.06561279296875, 3507.1015625), (122.03689575195312, 6077.470703125), (129.07008361816406, 19366.556640625), (131.04927062988281, 8053.34033203125), (132.3140869140625, 3559.392578125), (133.06526184082031, 26410.83984375), (137.0601806640625, 472083.21875), (138.06326293945312, 16831.728515625), (144.05726623535156, 3712.181640625), (149.06056213378906, 33351.4296875), (151.07611083984375, 3597.22900390625), (155.04994201660156, 26844.4453125), (159.08084106445312, 29995.861328125), (161.06022644042969, 99808.6875), (175.07632446289062, 36655.7734375), (187.07597351074219, 239987.171875), (188.07966613769531, 14206.8720703125), (189.06939697265625, 4254.564453125), (189.09161376953125, 4651.47412109375), (190.07839965820312, 13818.86328125), (191.08604431152344, 122918.234375), (192.08901977539062, 3917.878173828125), (203.08396911621094, 3678.741455078125), (208.08961486816406, 7916.37353515625), (218.07221984863281, 30008.15234375), (219.0810546875, 231272.890625), (220.08676147460938, 30333.515625), (221.09689331054688, 6790.9794921875), (223.11259460449219, 4011.37109375), (233.09609985351562, 14073.490234375), (235.07514953613281, 5121.6923828125), (236.08340454101562, 47399.390625), (246.06820678710938, 7573.6142578125), (247.07623291015625, 156919.984375), (248.08262634277344, 20906.078125), (249.0911865234375, 19437.779296875), (251.10737609863281, 590977.625), (252.11148071289062, 44978.00390625), (253.0855712890625, 13959.373046875), (261.091796875, 35285.53125), (263.07208251953125, 4182.1982421875), (264.078369140625, 52262.734375), (265.08523559570312, 14516.55859375), (265.12469482421875, 4212.3359375), (279.10238647460938, 760788.3125), (280.10736083984375, 81967.3984375), (281.08172607421875, 36097.0078125), (281.11672973632812, 13641.8447265625), (283.13247680664062, 23375.775390625), (293.20977783203125, 6406.0703125), (295.74130249023438, 3468.96337890625), (296.1046142578125, 51762.78515625), (309.10946655273438, 4396.5927734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PDSLRCZINIDLMU-QWRGUYRKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0206077900719,"PDSLRCZINIDLMU-QWRGUYRKSA-N",92584,"CHEBI:74883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74883","A dipeptide formed from L-tyrosine and L-glutamic acid residues.","C14H18N2O6",{"$nulls":3},"InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1","PDSLRCZINIDLMU-QWRGUYRKSA-N",{"$nulls":6},310.116486296,"H-TYR-GLU-OH","InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)","PDSLRCZINIDLMU-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1","PDSLRCZINIDLMU-QWRGUYRKSA-N",0,1,0,7009628,"http://pubchem.ncbi.nlm.nih.gov/compound/7009628","chebi","H-TYR-GLU-OH///CHEBI:74883///TYR-GLU///2545-89-3///tyrosylglutamic acid///Tyrosyl-Glutamate///L-Tyr-L-Glu///L-tyrosyl-L-glutamic acid///TYROSYL-GLUTAMIC ACID///N-L-Tyrosyl-L-glutamic acid///SCHEMBL1374181///CHEMBL1221519///CTK7J1924///YE///ZINC2384847",null,92584,"CHEBI:74883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74883","A dipeptide formed from L-tyrosine and L-glutamic acid residues.","C14H18N2O6",{"$nulls":3},"InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1","PDSLRCZINIDLMU-QWRGUYRKSA-N",{"$nulls":6},310.116486296,"H-TYR-GLU-OH","InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)","PDSLRCZINIDLMU-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1","PDSLRCZINIDLMU-QWRGUYRKSA-N",0,1,0,7009628,"http://pubchem.ncbi.nlm.nih.gov/compound/7009628","chebi","H-TYR-GLU-OH///CHEBI:74883///TYR-GLU///2545-89-3///tyrosylglutamic acid///Tyrosyl-Glutamate///L-Tyr-L-Glu///L-tyrosyl-L-glutamic acid///TYROSYL-GLUTAMIC ACID///N-L-Tyrosyl-L-glutamic acid///SCHEMBL1374181///CHEMBL1221519///CTK7J1924///YE///ZINC2384847",null,6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,6.11]
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description","C19H18O4",{"$nulls":3},"InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3/t10-,18+,19-/m0/s1","GBIKCCXZTJUNIH-LDNBXIJLSA-N",{"$nulls":6},310.120509056,"Untitled","InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3","GBIKCCXZTJUNIH-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3/t10-,18+,19-/m0/s1","GBIKCCXZTJUNIH-LDNBXIJLSA-N",0,0,0,{"$nulls":5},178494,null,null,"No description","C19H18O4",{"$nulls":3},"InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3/t10-,18+,19-/m0/s1","GBIKCCXZTJUNIH-LDNBXIJLSA-N",{"$nulls":6},310.120509056,"Untitled","InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3","GBIKCCXZTJUNIH-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)16-17(11)19(8-10)22-9-13-12(18(16)23-19)3-2-4-14(13)20/h2-6,10,18,20-21H,7-9H2,1H3/t10-,18+,19-/m0/s1","GBIKCCXZTJUNIH-LDNBXIJLSA-N",0,0,0,{"$nulls":5},12903,"WT","WaterND",11168.600198,4384.12309439,2.54751063269,0.0436367742904,"311.3430@6.35",0.225294320598,6.35]
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alpha-(1right3)-linkage","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1","QVRWXXYMZHICKL-SGSFWAJCSA-N",{"$nulls":6},310.126382284,"alpha-Tyv-(1->3)-beta-D-Man","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3","QVRWXXYMZHICKL-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1","QVRWXXYMZHICKL-SGSFWAJCSA-N",0,1,0,46878549,"http://pubchem.ncbi.nlm.nih.gov/compound/46878549","chebi","alpha-Tyv-(1->3)-beta-D-Man///alpha-Tyvp-(1->3)-beta-D-Manp///CHEBI:59987///3-O-alpha-tyvelopyranosyl-beta-D-mannopyranose///alpha-D-tyvelopyranosyl-(1->3)-beta-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-beta-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-beta-D-mannopyranose///3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-beta-D-mannopyranose///Epitope ID:139420///alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose",null,103662,"CHEBI:59987","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59987","A glycosylmannose consisting of beta-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1right3)-linkage","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1","QVRWXXYMZHICKL-SGSFWAJCSA-N",{"$nulls":6},310.126382284,"alpha-Tyv-(1->3)-beta-D-Man","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3","QVRWXXYMZHICKL-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1","QVRWXXYMZHICKL-SGSFWAJCSA-N",0,1,0,46878549,"http://pubchem.ncbi.nlm.nih.gov/compound/46878549","chebi","alpha-Tyv-(1->3)-beta-D-Man///alpha-Tyvp-(1->3)-beta-D-Manp///CHEBI:59987///3-O-alpha-tyvelopyranosyl-beta-D-mannopyranose///alpha-D-tyvelopyranosyl-(1->3)-beta-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-beta-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-beta-D-mannopyranose///3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-beta-D-mannopyranose///Epitope ID:139420///alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose",null,6316,"WT","WaterND",-1338898.61636,417251.873933,-3.20884985786,0.0183936669992,"311.1273@6.11",0.146576091629,6.11]
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0.00054857990946]",0.121216961335,"ZTGHWUWBQNCCOH-UHFFFAOYSA-N",156869,{"$nulls":3},"C19H18O4","HMDB33310","http://www.hmdb.ca/metabolites/HMDB33310",null,"InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N",{"$nulls":6},310.120509056,"Moracin C","InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N",0,1,0,155248,"http://pubchem.ncbi.nlm.nih.gov/compound/155248","hmdb","Moracin C///69120-06-5///CHEMBL2018876///5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol///AC1L4DWG///CTK5C9095///ZINC5158948///BDBM50381284///HE380212///W2020///1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-///5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol///5-(6-Hydroxy-benzofuran-2-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol///5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol///5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol",null,156869,{"$nulls":3},"C19H18O4","HMDB33310","http://www.hmdb.ca/metabolites/HMDB33310",null,"InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N",{"$nulls":6},310.120509056,"Moracin C","InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3","ZTGHWUWBQNCCOH-UHFFFAOYSA-N",0,1,0,155248,"http://pubchem.ncbi.nlm.nih.gov/compound/155248","hmdb","Moracin 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alpha-(1right3)-linkage","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1","QVRWXXYMZHICKL-JEFBLGPNSA-N",{"$nulls":6},310.126382284,"alpha-Tyv-(1->3)-alpha-D-Man","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3","QVRWXXYMZHICKL-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1","QVRWXXYMZHICKL-JEFBLGPNSA-N",0,1,0,45266831,"http://pubchem.ncbi.nlm.nih.gov/compound/45266831","chebi","alpha-Tyv-(1->3)-alpha-D-Man///alpha-Tyvp-(1->3)-alpha-D-Manp///CHEBI:59286///3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose///3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranose///Epitope 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alpha-(1right3)-linkage","C12H22O9",{"$nulls":3},"InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1","QVRWXXYMZHICKL-JEFBLGPNSA-N",{"$nulls":6},310.126382284,"alpha-Tyv-(1->3)-alpha-D-Man","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3","QVRWXXYMZHICKL-UHFFFAOYSA-N","InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1","QVRWXXYMZHICKL-JEFBLGPNSA-N",0,1,0,45266831,"http://pubchem.ncbi.nlm.nih.gov/compound/45266831","chebi","alpha-Tyv-(1->3)-alpha-D-Man///alpha-Tyvp-(1->3)-alpha-D-Manp///CHEBI:59286///3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose///3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose///3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranose///Epitope 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1-methylpyrazol-5-yl ketone///[4-(4-fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone",null,151972,"CHEBI:107397","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107397",null,"C15H17FN4O",{"$nulls":3},"InChI=1S/C15H17FN4O/c1-18-14(6-7-17-18)15(21)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3","YZZCPCGURLBDPK-UHFFFAOYSA-N",{"$nulls":6},288.138639384,"ST50916929","InChI=1S/C15H17FN4O/c1-18-14(6-7-17-18)15(21)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3","YZZCPCGURLBDPK-UHFFFAOYSA-N","InChI=1S/C15H17FN4O/c1-18-14(6-7-17-18)15(21)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3","YZZCPCGURLBDPK-UHFFFAOYSA-N",0,1,0,1220811,"http://pubchem.ncbi.nlm.nih.gov/compound/1220811","chebi","ST50916929///1-(4-fluorophenyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine///[4-(4-fluorophenyl)piperazin-1-yl](1-methyl-1H-pyrazol-5-yl)methanone///SMR000114749///AC1LOHH4///MLS000548105///CHEMBL1338875///HMS2371I05///ZINC995990///STK480481///ZINC00995990///AKOS003403004///MCULE-4178478816///AK-968/12097199///4-(4-fluorophenyl)piperazinyl 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2753///CHEBI:31426///ZIXNZOBDFKSQTC-UHFFFAOYSA-N///Oxazolo(3,2-d)(1,4)benzodiazepin-6(5H)-one, 10-chloro-11b-(o-chlorophenyl)-2,3,7,11b-tetrahydro-///BRN 0569691///10-Chloro-11b-(o-chlorophenyl)-2,3,7,11b-tetrahydro-oxazolo(3,2-d) (1,4)benzodiazepin-6(5H)-one///10-Chloro-2,3,5,6,7,11b-hexahydro-11b-(o-chlorophenyl)benzo(6,7)-1,4-diazepino-(5,4-b)-oxazol-6-one///Cloxazolamum///Sepazone///Clozal///Elum///10-Chloro-11b-(o-chlorophenyl)-2,3,7,11b-tetrahydro-oxazolo[3,2-d] [1,4]benzodiazepin-6(5H)-one///Sepazon (TN)///DSSTox_CID_2854///Cloxazolam (JP17/INN)///AC1L1EJ8///DSSTox_RID_97543///DSSTox_GSID_22854///SCHEMBL157225///C17H14Cl2N2O2///CHEMBL2107254///Tox21_113693///DB01553///NCGC00249917-01///PL006826///CAS-24166-13-0///LS-100789///D01268///10-chloro-11 b-(2-chlorophenyl)- 2,3,5,11b-tetrahydrooxazolo[3,2-d] [1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3, 5,11b-tetrahydrooxazolo[3,2-d] [1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,11b-tetrahydrooxazolo[3,2-d] [1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,11b-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one///10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one///10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one 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[1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,11b-tetrahydrooxazolo[3,2-d] [1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,11b-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6(7H)-one///10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one///10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one///10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one #///13-CHLORO-2-(2-CHLOROPHENYL)-3-OXA-6,9-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(10),11,13-TRIEN-8-ONE",null,535,"WT","WaterND",8208550.72767,3010599.43362,2.72655027966,0.0343428544834,"366.0803@2.26",0.200851581859,2.26]
[366,2.1962957,13825799,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.042316436767578, 3825.181884765625), (50.340511322021484, 4877.7060546875), (63.984989166259766, 5009.4541015625), (71.463150024414062, 5254.57177734375), (78.4105224609375, 5738.412109375), (93.394493103027344, 5217.28564453125), (94.617561340332031, 6340.0771484375), (94.623703002929688, 6411.92236328125), (96.51611328125, 5474.76953125), (106.25788116455078, 5322.89892578125), (185.04232788085938, 76089.90625), (199.0963134765625, 5954.6201171875), (204.02729797363281, 140673.875), (206.40304565429688, 7096.185546875), (210.43864440917969, 5811.9130859375), (212.89300537109375, 6351.7939453125), (228.99606323242188, 5503.22412109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJDBNSZFZDWPFL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.78881513393e-06,"d":"6.79E-06"},"RJDBNSZFZDWPFL-UHFFFAOYSA-N",{"$nulls":60},535,"WT","WaterND",8208550.72767,3010599.43362,2.72655027966,0.0343428544834,"366.0803@2.26",0.200851581859,2.26]
[366,1.6594991,10611988,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.278888702392578, 4269.32275390625), (53.845016479492188, 4388.19677734375), (60.187435150146484, 4932.44140625), (70.5614013671875, 6062.201171875), (72.52752685546875, 5211.978515625), (177.92942810058594, 6016.84326171875), (185.04248046875, 83812.5390625), (186.01614379882812, 10051.98046875), (204.02737426757812, 151081.625), (365.103515625, 6589.47314453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GRSZFWQUAKGDAV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.52873528588e-05,"d":"4.53E-05"},"GRSZFWQUAKGDAV-UHFFFAOYSA-N",37538,{"$nulls":3},"C10H13N4O8P",{"$nulls":3},"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N",{"$nulls":6},348.047100006,"POLY I","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N",0,1,0,797,"http://pubchem.ncbi.nlm.nih.gov/compound/797","msmls///wikidata","POLY I///Polyinosine///PolyI///Oligoinosinic acid///9-(5-o-phosphonopentofuranosyl)-1,9-dihydro-6h-purin-6-one///Poly(rI)///Polyriboinosinic acid///5'-Inosinic acid polymers///5'-INOSINIC ACID, DISODIUM SALT///[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate///Poly r I///I-5'-P///AC1Q6MWS///ChemDiv1_019545///AC1L1A1N///5'-Inosinic acid, polymers///I2879_SIGMA///5'-Inosinic acid, homopolymer///SCHEMBL12727824///SCHEMBL16141757///INOSINE-5-PHOSPHORIC ACID///30918-54-8///54656-49-4///AR-1H5070///NSC120952///MCULE-2357185908///NSC-120952///AN-19042///AN-23064///NU000459///NU006455///NU008250///INOSINE-5-PHOSPHORIC ACID DI NA SALT///I14-8294///Inosine 5'-monophosphate from Saccharomyces cerevisiae///9-(5-O-phosphonopentofuranosyl)-3,9-dihydro-6H-purin-6-one///[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///Phosphoric acid mono-[3,4-dihydroxy-5-(6-oxo-1,6-dihydro-purin-9-yl)-tetrahydro-furan-2-ylmethyl] ester",null,37538,{"$nulls":3},"C10H13N4O8P",{"$nulls":3},"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N",{"$nulls":6},348.047100006,"POLY I","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N",0,1,0,797,"http://pubchem.ncbi.nlm.nih.gov/compound/797","msmls///wikidata","POLY I///Polyinosine///PolyI///Oligoinosinic acid///9-(5-o-phosphonopentofuranosyl)-1,9-dihydro-6h-purin-6-one///Poly(rI)///Polyriboinosinic acid///5'-Inosinic acid polymers///5'-INOSINIC ACID, DISODIUM SALT///[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate///Poly r I///I-5'-P///AC1Q6MWS///ChemDiv1_019545///AC1L1A1N///5'-Inosinic acid, polymers///I2879_SIGMA///5'-Inosinic acid, homopolymer///SCHEMBL12727824///SCHEMBL16141757///INOSINE-5-PHOSPHORIC ACID///30918-54-8///54656-49-4///AR-1H5070///NSC120952///MCULE-2357185908///NSC-120952///AN-19042///AN-23064///NU000459///NU006455///NU008250///INOSINE-5-PHOSPHORIC ACID DI NA SALT///I14-8294///Inosine 5'-monophosphate from Saccharomyces cerevisiae///9-(5-O-phosphonopentofuranosyl)-3,9-dihydro-6H-purin-6-one///[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///Phosphoric acid mono-[3,4-dihydroxy-5-(6-oxo-1,6-dihydro-purin-9-yl)-tetrahydro-furan-2-ylmethyl] ester",null,535,"WT","WaterND",8208550.72767,3010599.43362,2.72655027966,0.0343428544834,"366.0803@2.26",0.200851581859,2.26]
[366,1.3035836,9411762,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(66.38470458984375, 4377.40478515625), (66.475486755371094, 4298.65283203125), (69.77154541015625, 4866.84912109375), (72.262962341308594, 4999.77197265625), (100.04415130615234, 5233.115234375), (100.04978942871094, 5553.60546875), (185.04248046875, 87121.8984375), (203.0518798828125, 5775.20751953125), (204.02737426757812, 149504.3125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GRSZFWQUAKGDAV-KQYNXXCUSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.03893608637E-4,"GRSZFWQUAKGDAV-KQYNXXCUSA-N",37513,"CHEBI:17202///CHEBI:58053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17202///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58053","An organophosphate oxoanion that is the dianion of inosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.///A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase.","C10H13N4O8P","HMDB00175","http://www.hmdb.ca/metabolites/HMDB00175",null,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","GRSZFWQUAKGDAV-KQYNXXCUSA-N",null,"C00130","http://www.genome.jp/dbget-bin/www_bget?C00130",null,null,"IMP",348.047100006,"Inosinic acid","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","GRSZFWQUAKGDAV-KQYNXXCUSA-N",0,1,0,8582,"http://pubchem.ncbi.nlm.nih.gov/compound/8582","chebi///wikidata///metacyc///hmdb","Inosinic acid///5'-inosinic acid///inosine monophosphate///inosine 5'-monophosphate///5'-IMP///inosine 5'-phosphate///5'-inosinate///5'-inosine monophosphate///INOSINE-5'-MONOPHOSPHATE///IMP///131-99-7///Inosine 5'-Monophosphoric acid///Inosine-5'-monophosphoric acid///UNII-TAO7US05G5///BRN 0630517///CHEBI:17202///GRSZFWQUAKGDAV-KQYNXXCUSA-N///EINECS 205-045-1///ribosylhypoxanthine monophosphate///Polyinosine///PolyI///30918-54-8///Oligoinosinic acid///Poly(rI)///Polyriboinosinic acid///POLY I///{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid///{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid///25249-22-3///5'-Inosinic acid polymers///Polyinosinic acids///1yfz///Inosine polynucleotides///I-5'-P///1g9s///1qk4///1z6d///AC1L1RAM///Inosine 5' monophosphate///bmse000175///TAO7US05G5///SCHEMBL19255///GTPL5124///hypoxanthosine 5'-monophosphate///Jsp001938///CHEMBL1207374///STOCK1N-29752///BDBM19254///C10H13N4O8P///CTK0H5414///HMDB00175///1p17///1p19///Inosine 5'-(dihydrogen phosphate)///ZINC4228242///5'-Inosinic acid, polymers (8CI)///7272AH///MFCD00066754///AKOS015896456///AKOS015918470///5'-Inosinic acid, homopolymer (9CI)///MCULE-7956034964///NSC 120952///AJ-49179///LS-84009///NU005046///NU007465///OR069334///C00130///A820651///I06-1932///W-108320///BB128E2C-BC89-4360-B0A0-190DDF5C0B57///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen///[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///1080065-96-8///138240-72-9///485-83-6///736074-82-1///801187-33-7",null,37513,"CHEBI:17202///CHEBI:58053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17202///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58053","An organophosphate oxoanion that is the dianion of inosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.///A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase.","C10H13N4O8P","HMDB00175","http://www.hmdb.ca/metabolites/HMDB00175",null,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","GRSZFWQUAKGDAV-KQYNXXCUSA-N",null,"C00130","http://www.genome.jp/dbget-bin/www_bget?C00130",null,null,"IMP",348.047100006,"Inosinic acid","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)","GRSZFWQUAKGDAV-UHFFFAOYSA-N","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","GRSZFWQUAKGDAV-KQYNXXCUSA-N",0,1,0,8582,"http://pubchem.ncbi.nlm.nih.gov/compound/8582","chebi///wikidata///metacyc///hmdb","Inosinic acid///5'-inosinic acid///inosine monophosphate///inosine 5'-monophosphate///5'-IMP///inosine 5'-phosphate///5'-inosinate///5'-inosine monophosphate///INOSINE-5'-MONOPHOSPHATE///IMP///131-99-7///Inosine 5'-Monophosphoric acid///Inosine-5'-monophosphoric acid///UNII-TAO7US05G5///BRN 0630517///CHEBI:17202///GRSZFWQUAKGDAV-KQYNXXCUSA-N///EINECS 205-045-1///ribosylhypoxanthine monophosphate///Polyinosine///PolyI///30918-54-8///Oligoinosinic acid///Poly(rI)///Polyriboinosinic acid///POLY I///{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid///{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid///25249-22-3///5'-Inosinic acid polymers///Polyinosinic acids///1yfz///Inosine polynucleotides///I-5'-P///1g9s///1qk4///1z6d///AC1L1RAM///Inosine 5' monophosphate///bmse000175///TAO7US05G5///SCHEMBL19255///GTPL5124///hypoxanthosine 5'-monophosphate///Jsp001938///CHEMBL1207374///STOCK1N-29752///BDBM19254///C10H13N4O8P///CTK0H5414///HMDB00175///1p17///1p19///Inosine 5'-(dihydrogen phosphate)///ZINC4228242///5'-Inosinic acid, polymers (8CI)///7272AH///MFCD00066754///AKOS015896456///AKOS015918470///5'-Inosinic acid, homopolymer (9CI)///MCULE-7956034964///NSC 120952///AJ-49179///LS-84009///NU005046///NU007465///OR069334///C00130///A820651///I06-1932///W-108320///BB128E2C-BC89-4360-B0A0-190DDF5C0B57///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen///[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen phosphate///[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate///1080065-96-8///138240-72-9///485-83-6///736074-82-1///801187-33-7",null,535,"WT","WaterND",8208550.72767,3010599.43362,2.72655027966,0.0343428544834,"366.0803@2.26",0.200851581859,2.26]
[366,2.1551495,14428237,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.210533142089844, 5635.16552734375), (54.575267791748047, 6960.4619140625), (55.899066925048828, 5061.3330078125), (67.699958801269531, 11430.869140625), (80.772697448730469, 5609.8017578125), (91.394660949707031, 9469.1396484375), (94.675621032714844, 7603.9033203125), (135.22598266601562, 6229.77978515625), (166.1632080078125, 6358.3486328125), (185.04252624511719, 179451.5625), (186.0174560546875, 14506.4541015625), (203.05331420898438, 8739.626953125), (204.02723693847656, 309194.21875), (205.03228759765625, 7327.04150390625), (205.88400268554688, 6481.3095703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OUSLYTBGQGKTME-SDNPDTISSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.89372303042e-05,"d":"9.89E-05"},"OUSLYTBGQGKTME-SDNPDTISSA-N",90378,{"$nulls":3},"C14H17NO9",{"$nulls":3},"InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1","OUSLYTBGQGKTME-SDNPDTISSA-N",null,"C15772","http://www.genome.jp/dbget-bin/www_bget?C15772",null,null,"CPD-13811",343.090331124,"DIBOA-Glc","InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2","OUSLYTBGQGKTME-UHFFFAOYSA-N","InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1","OUSLYTBGQGKTME-SDNPDTISSA-N",0,1,0,66840962,"http://pubchem.ncbi.nlm.nih.gov/compound/66840962","metacyc","DIBOA-Glc///DIBOA-beta-D-glucoside///SCHEMBL912900",null,90378,{"$nulls":3},"C14H17NO9",{"$nulls":3},"InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1","OUSLYTBGQGKTME-SDNPDTISSA-N",null,"C15772","http://www.genome.jp/dbget-bin/www_bget?C15772",null,null,"CPD-13811",343.090331124,"DIBOA-Glc","InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2","OUSLYTBGQGKTME-UHFFFAOYSA-N","InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1","OUSLYTBGQGKTME-SDNPDTISSA-N",0,1,0,66840962,"http://pubchem.ncbi.nlm.nih.gov/compound/66840962","metacyc","DIBOA-Glc///DIBOA-beta-D-glucoside///SCHEMBL912900",null,535,"WT","WaterND",8208550.72767,3010599.43362,2.72655027966,0.0343428544834,"366.0803@2.26",0.200851581859,2.26]
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0.00054857990946]",0.026071449888,"NGFAGEPDFMFIRE-JIGYNQCPSA-N",80269,{"$nulls":3},"C47H82NO8P","HMDB09594","http://www.hmdb.ca/metabolites/HMDB09594",null,"InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1","NGFAGEPDFMFIRE-JIGYNQCPSA-N",{"$nulls":3},"LMGP02011123","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02011123",null,819.577805214,"PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))","InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)","NGFAGEPDFMFIRE-UHFFFAOYSA-N","InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1","NGFAGEPDFMFIRE-JIGYNQCPSA-N",0,1,0,52924824,"http://pubchem.ncbi.nlm.nih.gov/compound/52924824","lipidmaps///hmdb","PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))///1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(11Z,14Z-eicosadienoyl)-glycero-3-phosphoethanolamine///HMDB09594///GPEtn(22:4/20:2)///GPEtn(22:4n6/20:2n6)///GPEtn(22:4w6/20:2w6)///LMGP02011123///Phophatidylethanolamine(22:4/20:2)///PE(22:4n6/20:2n6)///PE(22:4w6/20:2w6)///Phophatidylethanolamine(22:4n6/20:2n6)///Phophatidylethanolamine(22:4w6/20:2w6)///PE(22:4/20:2)///1-adrenoyl-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine",null,80269,{"$nulls":3},"C47H82NO8P","HMDB09594","http://www.hmdb.ca/metabolites/HMDB09594",null,"InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1","NGFAGEPDFMFIRE-JIGYNQCPSA-N",{"$nulls":3},"LMGP02011123","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMGP02011123",null,819.577805214,"PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))","InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)","NGFAGEPDFMFIRE-UHFFFAOYSA-N","InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45H,3-10,15-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-/m1/s1","NGFAGEPDFMFIRE-JIGYNQCPSA-N",0,1,0,52924824,"http://pubchem.ncbi.nlm.nih.gov/compound/52924824","lipidmaps///hmdb","PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))///1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(11Z,14Z-eicosadienoyl)-glycero-3-phosphoethanolamine///HMDB09594///GPEtn(22:4/20:2)///GPEtn(22:4n6/20:2n6)///GPEtn(22:4w6/20:2w6)///LMGP02011123///Phophatidylethanolamine(22:4/20:2)///PE(22:4n6/20:2n6)///PE(22:4w6/20:2w6)///Phophatidylethanolamine(22:4n6/20:2n6)///Phophatidylethanolamine(22:4w6/20:2w6)///PE(22:4/20:2)///1-adrenoyl-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine",null,2636,"WT","WaterND",-1595123.6286,481657.115584,-3.31174102279,0.0161696570269,"820.5933@8.68",0.136432931098,8.68]
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1850.5244140625), (130.06564331054688, 22421.6640625), (132.04478454589844, 10346.3125), (132.10218811035156, 51961.6328125), (133.10636901855469, 7560.10107421875), (133.9500732421875, 3530.91162109375), (144.96638488769531, 12084.7998046875), (146.06045532226562, 27052.94921875), (146.42732238769531, 2119.36572265625), (151.94049072265625, 2791.049560546875), (151.96147155761719, 2064.54150390625), (155.11796569824219, 19151.25390625), (156.10224914550781, 17736.025390625), (156.121337890625, 2578.000244140625), (156.97602844238281, 6839.52978515625), (157.0765380859375, 4585.4560546875), (157.10467529296875, 2244.68115234375), (158.06013488769531, 22763.39453125), (172.04026794433594, 3180.631103515625), (173.12886047363281, 446283.78125), (174.05534362792969, 13256.5751953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WWGUMAYGTYQSGA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0364431770302,"WWGUMAYGTYQSGA-UHFFFAOYSA-N",137880,"CHEBI:48615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48615","A dimethylnaphthalene carrying methyl groups at positions 2 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"2,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",0,1,0,11386,"http://pubchem.ncbi.nlm.nih.gov/compound/11386","chebi","2,3-DIMETHYLNAPHTHALENE///Guajen///581-40-8///Naphthalene, 2,3-dimethyl-///CHEBI:48615///2,3-DMN///WWGUMAYGTYQSGA-UHFFFAOYSA-N///SBB060955///2,3-Dimethyl naphthalene///ACMC-1AO3C///AC1L1X8Y///AC1Q2O6G///D170801_ALDRICH///CHEMBL1797262///40830_FLUKA///CTK3J3245///NSC36850///ZINC1669603///EINECS 209-463-5///ANW-32885///NSC 36850///NSC-36850///STL280251///ZINC01669603///AKOS005208607///MCULE-2685095436///VZ22317///AK400672///CJ-27086///KB-16996///OR001577///OR126307///SC-87094///AI3-17609///DB-019789///Naphthalene, 2,3-dimethyl- (8CI)(9CI)///TR-020236///D0750///FT-0609717///ST50409142///A831756///W-203183///I14-48030///InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H",null,137880,"CHEBI:48615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48615","A dimethylnaphthalene carrying methyl groups at positions 2 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"2,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",0,1,0,11386,"http://pubchem.ncbi.nlm.nih.gov/compound/11386","chebi","2,3-DIMETHYLNAPHTHALENE///Guajen///581-40-8///Naphthalene, 2,3-dimethyl-///CHEBI:48615///2,3-DMN///WWGUMAYGTYQSGA-UHFFFAOYSA-N///SBB060955///2,3-Dimethyl naphthalene///ACMC-1AO3C///AC1L1X8Y///AC1Q2O6G///D170801_ALDRICH///CHEMBL1797262///40830_FLUKA///CTK3J3245///NSC36850///ZINC1669603///EINECS 209-463-5///ANW-32885///NSC 36850///NSC-36850///STL280251///ZINC01669603///AKOS005208607///MCULE-2685095436///VZ22317///AK400672///CJ-27086///KB-16996///OR001577///OR126307///SC-87094///AI3-17609///DB-019789///Naphthalene, 2,3-dimethyl- (8CI)(9CI)///TR-020236///D0750///FT-0609717///ST50409142///A831756///W-203183///I14-48030///InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H",null,209,"WT","WaterND",-77338972.254,30914825.3925,-2.50167908995,0.0464226643771,"174.1318@2.25",0.230478638931,2.25]
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(87.10052490234375, 7381.92822265625), (89.940193176269531, 5966.93603515625), (106.55589294433594, 3359.830810546875), (115.05461120605469, 7181.68505859375), (115.07577514648438, 4866.73193359375), (117.07012176513672, 7802.5048828125), (118.06555938720703, 24079.6484375), (122.01960754394531, 29821.14453125), (125.96125030517578, 4813.11669921875), (126.95548248291016, 15557.1689453125), (127.12396240234375, 26614.896484375), (128.12687683105469, 4174.58154296875), (130.06552124023438, 23895.875), (130.96673583984375, 15749.7958984375), (131.07350158691406, 64068.63671875), (133.92953491210938, 5579.57958984375), (133.95042419433594, 5529.44482421875), (134.06007385253906, 4996.95751953125), (142.06512451171875, 20281.771484375), (143.07333374023438, 101365.953125), (144.08158874511719, 33238.41015625), (144.96586608886719, 5206.4228515625), (146.06053161621094, 40699.86328125), (146.09587097167969, 5340.85546875), (147.08078002929688, 16530.078125), (148.97714233398438, 32950.5625), (149.97955322265625, 8501.7333984375), (150.01426696777344, 37009.7890625), (150.97444152832031, 4861.86865234375), (151.9404296875, 5834.3359375), (151.96104431152344, 7226.1240234375), (155.11920166015625, 4091.385498046875), (159.0682373046875, 379456.78125), (160.07232666015625, 18512.357421875), (160.84931945800781, 4080.674560546875), (173.12893676757812, 77427.2109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SQAINHDHICKHLX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000133099878755,"SQAINHDHICKHLX-UHFFFAOYSA-N",115386,"CHEBI:52367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52367","A naphthaldehyde with a formyl group at position 1.","C11H8O","HMDB60325///HMDB60892","http://www.hmdb.ca/metabolites/HMDB60325///http://www.hmdb.ca/metabolites/HMDB60892",null,"InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N",null,"C14090","http://www.genome.jp/dbget-bin/www_bget?C14090",null,null,"CPD-7614",156.057514876,"1-Naphthaldehyde","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N",0,1,0,6195,"http://pubchem.ncbi.nlm.nih.gov/compound/6195","chebi///metacyc///hmdb","1-Naphthaldehyde///66-77-3///naphthalene-1-carbaldehyde///1-NAPHTHALENECARBOXALDEHYDE///1-Formylnaphthalene///alpha-Naphthaldehyde///alpha-Naphthal///1-Naphthylaldehyde///Naphthaldehyde///.alpha.-Naphthal///.alpha.-Naphthaldehyde///.alpha.-Naphthylaldehyde///I-Napthaldehyde///1-Napthaldehyde///alpha-Naphthylcarboxaldehyde///.alpha.-Naphthylcarboxaldehyde///alpha-Naphthylaldehyde///CHEBI:52367///alphaalpha-naphthaldehyde///NSC 6106///NAPHTHALENECARBOXALDEHYDE///CHEMBL3265260///SQAINHDHICKHLX-UHFFFAOYSA-N///1- Naphthaldehyde///EINECS 200-633-4///naphthalenecarbaldehyde///BRN 0386082///30678-61-6///naphthal///1naphthaldehyde///1-naphtaldehyde///formylnaphthalene///1-naphtoaldehyde///1-Naphthoaldehyde///alpha-naphthoaldehyde///naphthaleneformaldehyde///PubChem9369///naphthalene-1-aldehyde///naphthalene-formaldehyde///1-naphthalenecarbaldehyde///AC1L1LZX///1-naphthalencarboxaldehyde///naphthalene-1 carbaldehyde///ACMC-1BG8K///bmse000532///N109_ALDRICH///AC1Q6PS7///SCHEMBL9005///Naphthalene-1-carboxaldehyde///KSC142O4R",null,115386,"CHEBI:52367","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52367","A naphthaldehyde with a formyl group at position 1.","C11H8O","HMDB60325///HMDB60892","http://www.hmdb.ca/metabolites/HMDB60325///http://www.hmdb.ca/metabolites/HMDB60892",null,"InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N",null,"C14090","http://www.genome.jp/dbget-bin/www_bget?C14090",null,null,"CPD-7614",156.057514876,"1-Naphthaldehyde","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","SQAINHDHICKHLX-UHFFFAOYSA-N",0,1,0,6195,"http://pubchem.ncbi.nlm.nih.gov/compound/6195","chebi///metacyc///hmdb","1-Naphthaldehyde///66-77-3///naphthalene-1-carbaldehyde///1-NAPHTHALENECARBOXALDEHYDE///1-Formylnaphthalene///alpha-Naphthaldehyde///alpha-Naphthal///1-Naphthylaldehyde///Naphthaldehyde///.alpha.-Naphthal///.alpha.-Naphthaldehyde///.alpha.-Naphthylaldehyde///I-Napthaldehyde///1-Napthaldehyde///alpha-Naphthylcarboxaldehyde///.alpha.-Naphthylcarboxaldehyde///alpha-Naphthylaldehyde///CHEBI:52367///alphaalpha-naphthaldehyde///NSC 6106///NAPHTHALENECARBOXALDEHYDE///CHEMBL3265260///SQAINHDHICKHLX-UHFFFAOYSA-N///1- Naphthaldehyde///EINECS 200-633-4///naphthalenecarbaldehyde///BRN 0386082///30678-61-6///naphthal///1naphthaldehyde///1-naphtaldehyde///formylnaphthalene///1-naphtoaldehyde///1-Naphthoaldehyde///alpha-naphthoaldehyde///naphthaleneformaldehyde///PubChem9369///naphthalene-1-aldehyde///naphthalene-formaldehyde///1-naphthalenecarbaldehyde///AC1L1LZX///1-naphthalencarboxaldehyde///naphthalene-1 carbaldehyde///ACMC-1BG8K///bmse000532///N109_ALDRICH///AC1Q6PS7///SCHEMBL9005///Naphthalene-1-carboxaldehyde///KSC142O4R",null,5595,"WT","WaterND",-885946.562767,313656.384424,-2.82457685149,0.030172038818,"174.0872@10.37",0.188717639233,10.37]
[174,1.3735167,37956396,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061313629150391, 878492.5), (61.055397033691406, 157346.390625), (69.0709228515625, 2437276.5), (70.074188232421875, 600884.375), (70.1964111328125, 147811.703125), (71.061210632324219, 902386.9375), (71.923934936523438, 142687.125), (73.029563903808594, 183007.75), (73.065696716308594, 685634.875), (86.097335815429688, 15130000.0), (87.100685119628906, 2898598.75), (97.065620422363281, 301940.125), (98.389060974121094, 151509.40625), (104.06941223144531, 156618.78125), (112.21366119384766, 176423.109375), (115.07603454589844, 204740.796875), (117.38323974609375, 186440.21875), (127.12359619140625, 4505421.0), (128.12699890136719, 1050418.375), (132.10221862792969, 900636.0625), (154.11024475097656, 162834.96875), (155.11831665039062, 286796.15625), (156.10279846191406, 311328.125), (173.12907409667969, 7568973.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSDYIDKTTPXCRH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0224502556003,"NSDYIDKTTPXCRH-UHFFFAOYSA-N",83360,"CHEBI:74123","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74123","A member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6.","C7H15N3O2",{"$nulls":3},"InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",{"$nulls":5},"CPD-6943",173.11642672,"6-Guanidinohexanoic acid","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",0,1,0,81176,"http://pubchem.ncbi.nlm.nih.gov/compound/81176","chebi///metacyc","6-Guanidinohexanoic acid///6-Guanidinocaproic acid///6659-35-4///6-carbamimidamidohexanoic acid///Epsilon-guanidinocaproic acid///6-(diaminomethylideneamino)hexanoic acid///epsilon-Guanidinocaproate///ACMC-20alyt///6-guanidino-hexanoic acid///AC1L30RX///AC1Q5W3H///55572_ALDRICH///SCHEMBL1360401///55572_FLUKA///CHEBI:74123///CTK2H9837///CTK8C5806///NSDYIDKTTPXCRH-UHFFFAOYSA-N///ZINC1727046///EINECS 229-696-6///AR-1H1152///TRA0084897///LP003381///6-[(diaminomethylidene)amino]hexanoic acid///Hexanoic acid,6-[(aminoiminomethyl)amino]-///KB-199451///TC-168140///W-104744///GHS",null,83360,"CHEBI:74123","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74123","A member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6.","C7H15N3O2",{"$nulls":3},"InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",{"$nulls":5},"CPD-6943",173.11642672,"6-Guanidinohexanoic acid","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",0,1,0,81176,"http://pubchem.ncbi.nlm.nih.gov/compound/81176","chebi///metacyc","6-Guanidinohexanoic acid///6-Guanidinocaproic acid///6659-35-4///6-carbamimidamidohexanoic acid///Epsilon-guanidinocaproic acid///6-(diaminomethylideneamino)hexanoic acid///epsilon-Guanidinocaproate///ACMC-20alyt///6-guanidino-hexanoic acid///AC1L30RX///AC1Q5W3H///55572_ALDRICH///SCHEMBL1360401///55572_FLUKA///CHEBI:74123///CTK2H9837///CTK8C5806///NSDYIDKTTPXCRH-UHFFFAOYSA-N///ZINC1727046///EINECS 229-696-6///AR-1H1152///TRA0084897///LP003381///6-[(diaminomethylidene)amino]hexanoic acid///Hexanoic acid,6-[(aminoiminomethyl)amino]-///KB-199451///TC-168140///W-104744///GHS",null,1705,"WT","WaterND",-2989759.7606,1167397.88434,-2.56104606726,0.042848291269,"174.1269@2.21",0.223346599559,2.21]
[174,2.1297045,64474112,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.957691192626953, 205191.53125), (59.061363220214844, 2605052.25), (60.523044586181641, 240040.046875), (62.274898529052734, 192919.34375), (67.623077392578125, 253071.625), (69.070854187011719, 7201627.5), (70.074020385742188, 564487.6875), (71.061195373535156, 1457463.125), (73.018051147460938, 276187.875), (73.065574645996094, 1443590.0), (86.097259521484375, 33778980.0), (87.095199584960938, 423873.1875), (87.100509643554688, 6061810.5), (97.065353393554688, 1032693.75), (104.54058074951172, 229749.96875), (112.51361846923828, 230869.859375), (115.07577514648438, 554302.0), (127.12348937988281, 7634170.5), (128.12689208984375, 2881976.25), (132.10232543945312, 1758575.375), (133.10540771484375, 314468.21875), (155.11848449707031, 1072582.875), (156.10234069824219, 320622.9375), (168.62351989746094, 249161.828125), (173.12911987304688, 10408290.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WWGUMAYGTYQSGA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0396629016148,"WWGUMAYGTYQSGA-UHFFFAOYSA-N",137880,"CHEBI:48615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48615","A dimethylnaphthalene carrying methyl groups at positions 2 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"2,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",0,1,0,11386,"http://pubchem.ncbi.nlm.nih.gov/compound/11386","chebi","2,3-DIMETHYLNAPHTHALENE///Guajen///581-40-8///Naphthalene, 2,3-dimethyl-///CHEBI:48615///2,3-DMN///WWGUMAYGTYQSGA-UHFFFAOYSA-N///SBB060955///2,3-Dimethyl naphthalene///ACMC-1AO3C///AC1L1X8Y///AC1Q2O6G///D170801_ALDRICH///CHEMBL1797262///40830_FLUKA///CTK3J3245///NSC36850///ZINC1669603///EINECS 209-463-5///ANW-32885///NSC 36850///NSC-36850///STL280251///ZINC01669603///AKOS005208607///MCULE-2685095436///VZ22317///AK400672///CJ-27086///KB-16996///OR001577///OR126307///SC-87094///AI3-17609///DB-019789///Naphthalene, 2,3-dimethyl- (8CI)(9CI)///TR-020236///D0750///FT-0609717///ST50409142///A831756///W-203183///I14-48030///InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H",null,137880,"CHEBI:48615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48615","A dimethylnaphthalene carrying methyl groups at positions 2 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"2,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","WWGUMAYGTYQSGA-UHFFFAOYSA-N",0,1,0,11386,"http://pubchem.ncbi.nlm.nih.gov/compound/11386","chebi","2,3-DIMETHYLNAPHTHALENE///Guajen///581-40-8///Naphthalene, 2,3-dimethyl-///CHEBI:48615///2,3-DMN///WWGUMAYGTYQSGA-UHFFFAOYSA-N///SBB060955///2,3-Dimethyl naphthalene///ACMC-1AO3C///AC1L1X8Y///AC1Q2O6G///D170801_ALDRICH///CHEMBL1797262///40830_FLUKA///CTK3J3245///NSC36850///ZINC1669603///EINECS 209-463-5///ANW-32885///NSC 36850///NSC-36850///STL280251///ZINC01669603///AKOS005208607///MCULE-2685095436///VZ22317///AK400672///CJ-27086///KB-16996///OR001577///OR126307///SC-87094///AI3-17609///DB-019789///Naphthalene, 2,3-dimethyl- (8CI)(9CI)///TR-020236///D0750///FT-0609717///ST50409142///A831756///W-203183///I14-48030///InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H",null,209,"WT","WaterND",-77338972.254,30914825.3925,-2.50167908995,0.0464226643771,"174.1318@2.25",0.230478638931,2.25]
[174,1.3722464,104830288,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.089366912841797, 30528.609375), (59.061359405517578, 518479.4375), (64.065910339355469, 31160.865234375), (66.508323669433594, 32823.19921875), (67.3541259765625, 30869.80859375), (67.480796813964844, 35023.3515625), (69.067405700683594, 58962.359375), (69.070770263671875, 990899.625), (70.07403564453125, 53746.77734375), (71.061149597167969, 50119.515625), (73.029167175292969, 43401.46875), (73.06561279296875, 221608.15625), (86.097183227539062, 8416037.0), (87.055923461914062, 223899.625), (87.10040283203125, 932305.625), (92.774421691894531, 35371.76953125), (97.065605163574219, 279997.9375), (103.09309387207031, 41670.2890625), (115.07589721679688, 562251.375), (116.07942199707031, 50572.63671875), (127.12332153320312, 3370369.5), (128.12692260742188, 552702.1875), (129.10337829589844, 41321.125), (132.10221862792969, 719669.4375), (133.1058349609375, 37733.43359375), (155.1180419921875, 345225.34375), (156.10214233398438, 256566.28125), (156.12080383300781, 68302.0546875), (166.71070861816406, 38221.94921875), (173.1287841796875, 7413498.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XZTJVKYWRODILK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000109831942185,"XZTJVKYWRODILK-UHFFFAOYSA-N",145450,{"$nulls":3},"C9H13NO","HMDB39663","http://www.hmdb.ca/metabolites/HMDB39663",null,"InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N",{"$nulls":6},151.099714036,"2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one","InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N","InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N",0,1,0,6428974,"http://pubchem.ncbi.nlm.nih.gov/compound/6428974","hmdb","2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one///2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one///Cyclopent[b]azepin-8(1H)-one, 2,3,4,5,6,7-hexahydro-///AC1O576F///CTK2I6824///XZTJVKYWRODILK-UHFFFAOYSA-N///HE391603///1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one///2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]azepin-8-one///81978-77-0",null,145450,{"$nulls":3},"C9H13NO","HMDB39663","http://www.hmdb.ca/metabolites/HMDB39663",null,"InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N",{"$nulls":6},151.099714036,"2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one","InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N","InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2","XZTJVKYWRODILK-UHFFFAOYSA-N",0,1,0,6428974,"http://pubchem.ncbi.nlm.nih.gov/compound/6428974","hmdb","2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one///2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one///Cyclopent[b]azepin-8(1H)-one, 2,3,4,5,6,7-hexahydro-///AC1O576F///CTK2I6824///XZTJVKYWRODILK-UHFFFAOYSA-N///HE391603///1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one///2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]azepin-8-one///81978-77-0",null,1705,"WT","WaterND",-2989759.7606,1167397.88434,-2.56104606726,0.042848291269,"174.1269@2.21",0.223346599559,2.21]
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4882.97607421875), (224.05673217773438, 7310.5673828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PBLLFERESQOVTJ-ZETCQYMHSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00744228194159,"PBLLFERESQOVTJ-ZETCQYMHSA-N",92016,{"$nulls":3},"C8H17NO4S",{"$nulls":3},"InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1","PBLLFERESQOVTJ-ZETCQYMHSA-N",{"$nulls":5},"CPD-14050",223.087829024,"N, N-dihydroxytrihomomethionine","InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)","PBLLFERESQOVTJ-UHFFFAOYSA-N","InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1","PBLLFERESQOVTJ-ZETCQYMHSA-N",0,1,0,90657416,"http://pubchem.ncbi.nlm.nih.gov/compound/90657416","metacyc","N, N-dihydroxytrihomomethionine",null,92016,{"$nulls":3},"C8H17NO4S",{"$nulls":3},"InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1","PBLLFERESQOVTJ-ZETCQYMHSA-N",{"$nulls":5},"CPD-14050",223.087829024,"N, N-dihydroxytrihomomethionine","InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)","PBLLFERESQOVTJ-UHFFFAOYSA-N","InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/t7-/m0/s1","PBLLFERESQOVTJ-ZETCQYMHSA-N",0,1,0,90657416,"http://pubchem.ncbi.nlm.nih.gov/compound/90657416","metacyc","N, N-dihydroxytrihomomethionine",null,12431,"WT","WaterND",-11178.6660133,4101.28827215,-2.72564747258,0.0343840264086,"224.0920@4.51",0.200956481301,4.51]
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major species at pH 7.3.","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",{"$nulls":5},"CPD-17531",201.10010796,"L-dihydroanticapsin","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)","YMLXTGCTHGQQKS-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",0,1,0,86583395,"http://pubchem.ncbi.nlm.nih.gov/compound/86583395","chebi///metacyc","L-dihydroanticapsin///CHEBI:84358///(1R,2S,5R,6S)-dihydroanticapsin zwitterion///3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate///(2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",null,148565,"CHEBI:84358///CHEBI:85360","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84358///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85360","An L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group.///An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3.","C9H15NO4",{"$nulls":3},"InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",{"$nulls":5},"CPD-17531",201.10010796,"L-dihydroanticapsin","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)","YMLXTGCTHGQQKS-UHFFFAOYSA-N","InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1","YMLXTGCTHGQQKS-TXXZRHAASA-N",0,1,0,86583395,"http://pubchem.ncbi.nlm.nih.gov/compound/86583395","chebi///metacyc","L-dihydroanticapsin///CHEBI:84358///(1R,2S,5R,6S)-dihydroanticapsin zwitterion///3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine///(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate///(2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",null,12431,"WT","WaterND",-11178.6660133,4101.28827215,-2.72564747258,0.0343840264086,"224.0920@4.51",0.200956481301,4.51]
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0.00054857990946]",0.0102036792176,"IPXKWWPMUVBBCM-UHFFFAOYSA-N",50271,"CHEBI:109766","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109766",null,"C16H11NO5",{"$nulls":3},"InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N",{"$nulls":6},297.063722452,"ZINC00472108","InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N","InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N",0,1,0,895198,"http://pubchem.ncbi.nlm.nih.gov/compound/895198","chebi","ZINC00472108///AC1LHYZV///Ambcb7638215///MLS000662400///CHEMBL1516690///HMS2587C12///ZINC472108///MCULE-9556295680///SMR000292931///(7-methoxy-1-benzofuran-2-yl)(4-nitrophenyl)methanone///(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone",null,50271,"CHEBI:109766","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109766",null,"C16H11NO5",{"$nulls":3},"InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N",{"$nulls":6},297.063722452,"ZINC00472108","InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N","InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3","IPXKWWPMUVBBCM-UHFFFAOYSA-N",0,1,0,895198,"http://pubchem.ncbi.nlm.nih.gov/compound/895198","chebi","ZINC00472108///AC1LHYZV///Ambcb7638215///MLS000662400///CHEMBL1516690///HMS2587C12///ZINC472108///MCULE-9556295680///SMR000292931///(7-methoxy-1-benzofuran-2-yl)(4-nitrophenyl)methanone///(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone",null,11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,3.64]
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ether///NSC-128305///3',4'-Dimethoxyluteolin///NCIMech_000178///AC1NS06H///4'-METHYLCHRYSOERIOL///CHEMBL76426///SCHEMBL2483636///Kampferol-3, 4'-dimethyl ether///AOLOMULCAJQEIG-UHFFFAOYSA-N///ZINC6018693///CCG-35363///LMPK12110831///NSC 128305///Flavone,7-dihydroxy-3',4'-dimethoxy-///5,7-Dihydroxy-3', 4'-dimethoxyflavone///5,7-dihydroxy-3',4'-dimethoxy flavone///5,7-dihydroxy-4',5'-dimethoxy flavone///NCI60_000644///Flavone, 5,7-dihydroxy-3',4'-dimethoxy-///KB-291720///Flavone, 5,7-dihydroxy-3',4'-dimethoxy- (8CI)///2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-chromen-4-one///2-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one///2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-///4H-1-Benzopyran-4-one, 2-(3, 4-dimethoxyphenyl)-5,7-dihydroxy-///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy- (9CI)",null,4215,{"$nulls":3},"C17H14O6",{"$nulls":3},"InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3","AOLOMULCAJQEIG-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110831","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110831",null,314.079038168,"5,7-Dihydroxy-3',4'-dimethoxyflavone","InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3","AOLOMULCAJQEIG-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3","AOLOMULCAJQEIG-UHFFFAOYSA-N",0,1,0,5351234,"http://pubchem.ncbi.nlm.nih.gov/compound/5351234","gnps///lipidmaps","5,7-Dihydroxy-3',4'-dimethoxyflavone///4712-12-3///NSC128305///Kampferol-3,4'-dimethyl ether///Luteolin 3',4'-dimethyl ether///NSC-128305///3',4'-Dimethoxyluteolin///NCIMech_000178///AC1NS06H///4'-METHYLCHRYSOERIOL///CHEMBL76426///SCHEMBL2483636///Kampferol-3, 4'-dimethyl ether///AOLOMULCAJQEIG-UHFFFAOYSA-N///ZINC6018693///CCG-35363///LMPK12110831///NSC 128305///Flavone,7-dihydroxy-3',4'-dimethoxy-///5,7-Dihydroxy-3', 4'-dimethoxyflavone///5,7-dihydroxy-3',4'-dimethoxy flavone///5,7-dihydroxy-4',5'-dimethoxy flavone///NCI60_000644///Flavone, 5,7-dihydroxy-3',4'-dimethoxy-///KB-291720///Flavone, 5,7-dihydroxy-3',4'-dimethoxy- (8CI)///2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-chromen-4-one///2-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one///2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-///4H-1-Benzopyran-4-one, 2-(3, 4-dimethoxyphenyl)-5,7-dihydroxy-///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy- (9CI)",null,11750,"WT","WaterND",-58911.391412,22826.1351094,-2.58087456022,0.0417203765437,"315.0981@3.64",0.220980417646,3.64]
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46619///U-46619///56985-40-1///9alpha-PGM///(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid///9a,11a-Methanoepoxy-15-hydroxyprosta-5,13-dienoic acid///9,11-Methanoepoxy PGH2///BSPBio_001534///MLS000028857///BML1-G04///GTPL1888///GTPL1974///SCHEMBL12272421///11alpha,9alpha-epoxymethano-PGH2///HMS1361M16///HMS1791M16///HMS1989M16///HMS2234N20///HMS3402M16///5-Heptenoic acid, 7-(6-(3-hydroxy-1-octenyl)-2-oxabicyclo(2.2.1)hept-5-yl)-, (1R-(1-alpha,4-alpha,5-beta(Z),6-alpha(1E,3S*)))-///ZINC8716754///BDBM50292409///AKOS024456866///11-9 EM///9alpha,11alpha-Methanoepoxy-PGF2alpha///9salpha,11alpha-Methanoepoxy-PGF2alpha///IDI1_034004///NCGC00161291-01///NCGC00161291-02///NCGC00161291-03///SMR000058897///[3H]U46619///[3H]U 46619///9,11-Dideoxy-9a,11a-methanoepoxy prostaglandin F2a///9,11-Dideoxy-9alpha,11alpha-methanoepoxy PGF2alpha///BRD-K18757346-001-02-9///9,11-dideoxy-9.alpha.,11.alpha.-methanoepoxyprostaglandin 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acid",null,69897,{"$nulls":3},"C21H34O4",{"$nulls":3},"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1","LQANGKSBLPMBTJ-BRSNVKEHSA-N",{"$nulls":6},350.245709568,"CHEMBL521784","InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)","LQANGKSBLPMBTJ-UHFFFAOYSA-N","InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1","LQANGKSBLPMBTJ-BRSNVKEHSA-N",0,1,0,5311493,"http://pubchem.ncbi.nlm.nih.gov/compound/5311493","wikidata","CHEMBL521784///U46619///U 46619///U-46619///56985-40-1///9alpha-PGM///(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic 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oxime///(E)-phenylacetaldoxime///(E)-phenylacetaldehyde oxime///Phenylacetaldehyde oxime///Benzeneacetaldehyde,oxime///7028-48-0///(1E)-phenylethanal oxime///(Z)-Phenylacetaldehydeoxime///AC1Q4U5Q///(1E)-phenylacetaldehyde oxime///SCHEMBL4869277///CHEBI:47791///CHEBI:47793///AR-1H8385///NSC203259///ZINC13520876///NSC-203259///C19714",null,1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,2.27]
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3,5-dimethoxy-///RIZBLVRXRWHLFA-UHFFFAOYSA-N///SBB059392///PubChem17775///AC1L2TXQ///ACMC-1AK5I///AC1Q56CS///SCHEMBL12501///2,4-dimethoxy-6-methylbenzene///423742_ALDRICH///Benzene,3-dimethoxy-5-methyl-///CTK4I5252///Benzene,1,3-dimethoxy-5-methyl-///KST-1B4322///ACN-S002042///NSC72352///EINECS 224-048-9///ANW-29678///AR-1B6950///MFCD00015435///NSC 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3,5-dimethoxy-///RIZBLVRXRWHLFA-UHFFFAOYSA-N///SBB059392///PubChem17775///AC1L2TXQ///ACMC-1AK5I///AC1Q56CS///SCHEMBL12501///2,4-dimethoxy-6-methylbenzene///423742_ALDRICH///Benzene,3-dimethoxy-5-methyl-///CTK4I5252///Benzene,1,3-dimethoxy-5-methyl-///KST-1B4322///ACN-S002042///NSC72352///EINECS 224-048-9///ANW-29678///AR-1B6950///MFCD00015435///NSC 72352///NSC-72352///ZINC12341538///AKOS006222974///FS-1194///MCULE-4384993731///TRA0076367///VZ25825///AJ-61170///AK117322///AN-18857///KB-28773///OR001335///OR144029///SC-16635///U465///AI3-21137///DB-050807///TC-118423///D2526///FT-0614651///ST24036805",null,1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,2.27]
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0.00054857990946]",0.000529121059966,"NIGBUKPEJHINOG-UHFFFAOYSA-N",80913,{"$nulls":3},"C8H9NO","HMDB40223","http://www.hmdb.ca/metabolites/HMDB40223",null,"InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N",{"$nulls":6},135.068413908,"4-Acetyl-2-methylpyridine","InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N",0,1,0,20705014,"http://pubchem.ncbi.nlm.nih.gov/compound/20705014","hmdb","4-Acetyl-2-methylpyridine///2732-28-7///1-(2-methylpyridin-4-yl)ethanone///1-(2-methyl-4-pyridinyl)ethanone///1-(2-METHYLPYRIDIN-4-YL)ETHAN-1-ONE///1-(2-METHYL-PYRIDIN-4-YL)-ETHANONE///NIGBUKPEJHINOG-UHFFFAOYSA-N///2-methyl-4-acetylpyridine///4-acetyl-2-methyl-pyridine///SCHEMBL363432///CTK4F9484///ANW-51278///MFCD07375079///ZINC13306845///AKOS006285608///Ethanone,1-(2-methyl-4-pyridinyl)-///AB41122///CS18206///RP20205///VP13578///AJ-63609///AK-26955///BR-26955///HE079541///KB-08466///SC-51972///1-(2-METHYL-4-PYRIDINYL)-ETHANONE///AB0023893///DB-067768///ST2408537///TR-012284///4CH-012914///FT-0690625///W5046///A819016",null,80913,{"$nulls":3},"C8H9NO","HMDB40223","http://www.hmdb.ca/metabolites/HMDB40223",null,"InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N",{"$nulls":6},135.068413908,"4-Acetyl-2-methylpyridine","InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3","NIGBUKPEJHINOG-UHFFFAOYSA-N",0,1,0,20705014,"http://pubchem.ncbi.nlm.nih.gov/compound/20705014","hmdb","4-Acetyl-2-methylpyridine///2732-28-7///1-(2-methylpyridin-4-yl)ethanone///1-(2-methyl-4-pyridinyl)ethanone///1-(2-METHYLPYRIDIN-4-YL)ETHAN-1-ONE///1-(2-METHYL-PYRIDIN-4-YL)-ETHANONE///NIGBUKPEJHINOG-UHFFFAOYSA-N///2-methyl-4-acetylpyridine///4-acetyl-2-methyl-pyridine///SCHEMBL363432///CTK4F9484///ANW-51278///MFCD07375079///ZINC13306845///AKOS006285608///Ethanone,1-(2-methyl-4-pyridinyl)-///AB41122///CS18206///RP20205///VP13578///AJ-63609///AK-26955///BR-26955///HE079541///KB-08466///SC-51972///1-(2-METHYL-4-PYRIDINYL)-ETHANONE///AB0023893///DB-067768///ST2408537///TR-012284///4CH-012914///FT-0690625///W5046///A819016",null,1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,2.27]
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0.00054857990946]",0.0151984077651,"XDRGCZAFSAFSLR-UHFFFAOYSA-N",139762,{"$nulls":3},"C8H9NO","HMDB40008","http://www.hmdb.ca/metabolites/HMDB40008",null,"InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N",{"$nulls":6},135.068413908,"2,3-Dihydro-1H-pyrrolizine-5-carbaldehyde","InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N","InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N",0,1,0,6428138,"http://pubchem.ncbi.nlm.nih.gov/compound/6428138","hmdb","2,3-Dihydro-1H-pyrrolizine-5-carbaldehyde///6225-59-8///5-formyl-2,3-dihydro-1H-pyrrolizine///AC1O55IA///SCHEMBL8822138///CTK1I9306///XDRGCZAFSAFSLR-UHFFFAOYSA-N///ANW-67193///ZINC24398176///AKOS016006706///AJ-81863///AK-89846///HE266131///6,7-dihydro-5H-pyrrolizine-3-carbaldehyde///KB-225169///TC-155938///2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde///1H-Pyrrolizine-5-carboxaldehyde, 2,3-dihydro-",null,139762,{"$nulls":3},"C8H9NO","HMDB40008","http://www.hmdb.ca/metabolites/HMDB40008",null,"InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N",{"$nulls":6},135.068413908,"2,3-Dihydro-1H-pyrrolizine-5-carbaldehyde","InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N","InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2","XDRGCZAFSAFSLR-UHFFFAOYSA-N",0,1,0,6428138,"http://pubchem.ncbi.nlm.nih.gov/compound/6428138","hmdb","2,3-Dihydro-1H-pyrrolizine-5-carbaldehyde///6225-59-8///5-formyl-2,3-dihydro-1H-pyrrolizine///AC1O55IA///SCHEMBL8822138///CTK1I9306///XDRGCZAFSAFSLR-UHFFFAOYSA-N///ANW-67193///ZINC24398176///AKOS016006706///AJ-81863///AK-89846///HE266131///6,7-dihydro-5H-pyrrolizine-3-carbaldehyde///KB-225169///TC-155938///2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde///1H-Pyrrolizine-5-carboxaldehyde, 2,3-dihydro-",null,1289,"WT","WaterND",-1223664.38773,472620.725183,-2.58910437594,0.0412615272123,"153.1024@2.27",0.219640951065,2.27]
[345,2.1901585,2387160,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061332702636719, 19606.046875), (62.323131561279297, 1944.819091796875), (69.070747375488281, 52371.05859375), (71.0609130859375, 4979.57421875), (71.852157592773438, 1960.97802734375), (72.421005249023438, 2138.90625), (73.065521240234375, 11102.048828125), (77.548110961914062, 2315.08447265625), (81.77685546875, 2249.832763671875), (86.097091674804688, 349120.90625), (87.100227355957031, 4254.7392578125), (97.065208435058594, 11010.20703125), (97.768280029296875, 2083.98193359375), (108.47731781005859, 2081.7177734375), (115.07563781738281, 13141.4228515625), (127.12325286865234, 115761.03125), (132.10198974609375, 21123.40625), (155.11773681640625, 4371.27099609375), (156.10174560546875, 10171.4541015625), (169.91726684570312, 2351.25732421875), (173.12863159179688, 528203.6875), (174.13230895996094, 24994.509765625), (226.89424133300781, 3398.653076171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZJWIBVOSGOTPV-MZLYOWLHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.70546396198E-4,"IZJWIBVOSGOTPV-MZLYOWLHSA-N",52680,"CHEBI:79524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79524",null,"C22H32O3",{"$nulls":3},"InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1","IZJWIBVOSGOTPV-MZLYOWLHSA-N",null,"C15001","http://www.genome.jp/dbget-bin/www_bget?C15001",{"$nulls":3},344.235144884,"3|A-(acetyloxy)-5|A-androst-16-ene-16-carboxaldehyde","InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3","IZJWIBVOSGOTPV-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1","IZJWIBVOSGOTPV-MZLYOWLHSA-N",0,1,0,256729,"http://pubchem.ncbi.nlm.nih.gov/compound/256729","chebi","3|A-(acetyloxy)-5|A-androst-16-ene-16-carboxaldehyde///C15001///AC1L5V8X///AC1Q6A4I///CHEBI:79524///NSC84033///ZINC4897423///AR-1F5325///NSC-84033///3beta-Acetoxy-5alpha-androsta-16-ene-16-carbaldehyde///3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde///[(3S,5S,8R,9S,10S,13S,14S)-16-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",null,52680,"CHEBI:79524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79524",null,"C22H32O3",{"$nulls":3},"InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1","IZJWIBVOSGOTPV-MZLYOWLHSA-N",null,"C15001","http://www.genome.jp/dbget-bin/www_bget?C15001",{"$nulls":3},344.235144884,"3|A-(acetyloxy)-5|A-androst-16-ene-16-carboxaldehyde","InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3","IZJWIBVOSGOTPV-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1","IZJWIBVOSGOTPV-MZLYOWLHSA-N",0,1,0,256729,"http://pubchem.ncbi.nlm.nih.gov/compound/256729","chebi","3|A-(acetyloxy)-5|A-androst-16-ene-16-carboxaldehyde///C15001///AC1L5V8X///AC1Q6A4I///CHEBI:79524///NSC84033///ZINC4897423///AR-1F5325///NSC-84033///3beta-Acetoxy-5alpha-androsta-16-ene-16-carbaldehyde///3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde///[(3S,5S,8R,9S,10S,13S,14S)-16-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",null,4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,2.25]
[345,2.1901585,2387160,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061332702636719, 19606.046875), (62.323131561279297, 1944.819091796875), (69.070747375488281, 52371.05859375), (71.0609130859375, 4979.57421875), (71.852157592773438, 1960.97802734375), (72.421005249023438, 2138.90625), (73.065521240234375, 11102.048828125), (77.548110961914062, 2315.08447265625), (81.77685546875, 2249.832763671875), (86.097091674804688, 349120.90625), (87.100227355957031, 4254.7392578125), (97.065208435058594, 11010.20703125), (97.768280029296875, 2083.98193359375), (108.47731781005859, 2081.7177734375), (115.07563781738281, 13141.4228515625), (127.12325286865234, 115761.03125), (132.10198974609375, 21123.40625), (155.11773681640625, 4371.27099609375), (156.10174560546875, 10171.4541015625), (169.91726684570312, 2351.25732421875), (173.12863159179688, 528203.6875), (174.13230895996094, 24994.509765625), (226.89424133300781, 3398.653076171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IFKLAQQSCNILHL-QHAWAJNXSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00384234165897,"IFKLAQQSCNILHL-QHAWAJNXSA-N",47724,"CHEBI:3242///CHEBI:3243","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3242///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3243","The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain.///Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain.","C21H29NO2",{"$nulls":3},"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1","IFKLAQQSCNILHL-QHAWAJNXSA-N",null,"C06863","http://www.genome.jp/dbget-bin/www_bget?C06863",{"$nulls":3},327.219829168,"butorphanol","InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2","IFKLAQQSCNILHL-UHFFFAOYSA-N","InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1","IFKLAQQSCNILHL-QHAWAJNXSA-N",0,1,0,5361092,"http://pubchem.ncbi.nlm.nih.gov/compound/5361092","chebi///wikidata","butorphanol///Butorfanol///Beforal///Moradol///levo-BC-2627///17-(CYCLOBUTYLMETHYL)MORPHINAN-3,14-DIOL///Butorfanol [INN-Spanish]///Butorphanolum [INN-Latin]///(-)-butorphanol///42408-82-2///Stadol///Stadol NS///(-)-17-(Cyclobutylmethyl)morphinan-3,14-diol///UNII-QV897JC36D///Butorphanolum///CHEMBL33986///CHEBI:3242///QV897JC36D///IFKLAQQSCNILHL-QHAWAJNXSA-N///EINECS 255-808-8///(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan///Morphinan-3,14-diol, 17-(cyclobutylmethyl)-///l-BC 2627///BC-2627///Butorphanol (USAN/INN)///58786-99-5///BIDD:GT0549///Butorphanol [USAN:BAN:INN]///C21H29NO2///LS-91729///C06863///D03197///L-3,14-dihydroxy-N-(cyclobutylmethyl)morphinan///SCHEMBL3749///Butorphanol [USAN:INN:BAN]///GTPL7591///CTK7J9662///ZINC3812988///BDBM50240437///AN-6427///CS-O-00987///PL006230///N-cyclobutylmethyl-3,14-dihydroxymorphinan///FT-0664002///L-N-Cyclobutylmethyl-3,14-dihydroxymorphinan///J-504151///Q-200770///(1S,9R,10S)-17-(CYCLOBUTYLMETHYL)-17-AZATETRACYCLO[7.5.3.0(1),(1)?.0(2),?]HEPTADECA-2(7),3,5-TRIENE-4,10-DIOL///(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0;{1,10}.0;{2,7}]heptadeca-2(7),3,5-triene-4,10-diol",null,47724,"CHEBI:3242///CHEBI:3243","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3242///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3243","The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain.///Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain.","C21H29NO2",{"$nulls":3},"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1","IFKLAQQSCNILHL-QHAWAJNXSA-N",null,"C06863","http://www.genome.jp/dbget-bin/www_bget?C06863",{"$nulls":3},327.219829168,"butorphanol","InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2","IFKLAQQSCNILHL-UHFFFAOYSA-N","InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1","IFKLAQQSCNILHL-QHAWAJNXSA-N",0,1,0,5361092,"http://pubchem.ncbi.nlm.nih.gov/compound/5361092","chebi///wikidata","butorphanol///Butorfanol///Beforal///Moradol///levo-BC-2627///17-(CYCLOBUTYLMETHYL)MORPHINAN-3,14-DIOL///Butorfanol [INN-Spanish]///Butorphanolum [INN-Latin]///(-)-butorphanol///42408-82-2///Stadol///Stadol NS///(-)-17-(Cyclobutylmethyl)morphinan-3,14-diol///UNII-QV897JC36D///Butorphanolum///CHEMBL33986///CHEBI:3242///QV897JC36D///IFKLAQQSCNILHL-QHAWAJNXSA-N///EINECS 255-808-8///(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan///Morphinan-3,14-diol, 17-(cyclobutylmethyl)-///l-BC 2627///BC-2627///Butorphanol (USAN/INN)///58786-99-5///BIDD:GT0549///Butorphanol [USAN:BAN:INN]///C21H29NO2///LS-91729///C06863///D03197///L-3,14-dihydroxy-N-(cyclobutylmethyl)morphinan///SCHEMBL3749///Butorphanol [USAN:INN:BAN]///GTPL7591///CTK7J9662///ZINC3812988///BDBM50240437///AN-6427///CS-O-00987///PL006230///N-cyclobutylmethyl-3,14-dihydroxymorphinan///FT-0664002///L-N-Cyclobutylmethyl-3,14-dihydroxymorphinan///J-504151///Q-200770///(1S,9R,10S)-17-(CYCLOBUTYLMETHYL)-17-AZATETRACYCLO[7.5.3.0(1),(1)?.0(2),?]HEPTADECA-2(7),3,5-TRIENE-4,10-DIOL///(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0;{1,10}.0;{2,7}]heptadeca-2(7),3,5-triene-4,10-diol",null,4474,"WT","WaterND",-2458074.35441,964304.769769,-2.54906377264,0.0435455230631,"345.2501@2.25",0.225184630586,2.25]
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3125.37451171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XYGMEFJSKQEBTO-KUJXMBTLSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.65676086185e-05,"d":"1.66E-05"},"XYGMEFJSKQEBTO-KUJXMBTLSA-N",144994,"CHEBI:81712","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81712",null,"C21H29ClO3",{"$nulls":3},"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",null,"C18374","http://www.genome.jp/dbget-bin/www_bget?C18374",{"$nulls":3},364.180522468,"Clostebol 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ACETATE///[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate///Clostene///Clostebolacetate///Alfa-Trofodermin///Trofodermin (TN)///4-Chlorotestosteroneacetate///Clostebol 17 beta-acetate///AC1L21II///C21H29ClO3///4-Chloro-testosterone acetate///SCHEMBL216171///CHEMBL519327///XYGMEFJSKQEBTO-KUJXMBTLSA-N///780ZZX4P14///NSC72159///ZINC3881980///NSC-72159///ZINC03881980///AKOS007930359///AKOS015894896///AN-6937///CS-O-06243///AK327440///LS-19482///PL071612///17|A-Acetoxy-4-chloroandrost-4-en-3-one",null,144994,"CHEBI:81712","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81712",null,"C21H29ClO3",{"$nulls":3},"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",null,"C18374","http://www.genome.jp/dbget-bin/www_bget?C18374",{"$nulls":3},364.180522468,"Clostebol acetate","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3","XYGMEFJSKQEBTO-UHFFFAOYSA-N","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",0,1,0,13327,"http://pubchem.ncbi.nlm.nih.gov/compound/13327","chebi","Clostebol acetate///Megagrisevit///Anabolit///Macrobin///Stearanabol///Sterabol///Steranabol///Testomed///Turinabol///Test-anabol///4-Chlorotestosterone acetate///855-19-6///Chlorotestosterone acetate///4-Chlorotestosterone 17-acetate///Testosterone, 4-chloro-, acetate///NSC 72159///UNII-780ZZX4P14///CHEBI:81712///EINECS 212-720-4///17beta-Acetoxy-4-chloroandrost-4-en-3-one///Clostebol acetate (BAN)///Clostebol acetate [BAN]///Androst-4-en-3-one, 17-(acetyloxy)-4-chloro-, (17beta)-///ANDROST-4-EN-3-ONE, 4-CHLORO-17-beta-HYDROXY-, ACETATE///[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate///Clostene///Clostebolacetate///Alfa-Trofodermin///Trofodermin (TN)///4-Chlorotestosteroneacetate///Clostebol 17 beta-acetate///AC1L21II///C21H29ClO3///4-Chloro-testosterone acetate///SCHEMBL216171///CHEMBL519327///XYGMEFJSKQEBTO-KUJXMBTLSA-N///780ZZX4P14///NSC72159///ZINC3881980///NSC-72159///ZINC03881980///AKOS007930359///AKOS015894896///AN-6937///CS-O-06243///AK327440///LS-19482///PL071612///17|A-Acetoxy-4-chloroandrost-4-en-3-one",null,3410,"WT","WaterND",-2696689.24483,646976.053834,-4.16814382674,5.89070117619E-3,"387.1636@6.38",0.0732007962192,6.38]
[387,6.3088501,2485361.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.226524353027344, 1816.65771484375), (56.965648651123047, 12780.4365234375), (57.070781707763672, 4794.44775390625), (57.503555297851562, 1999.61865234375), (68.3804931640625, 2087.01123046875), (71.086235046386719, 4965.533203125), (74.505165100097656, 2028.4405517578125), (81.070716857910156, 2187.840576171875), (113.82559204101562, 2296.4990234375), (122.00898742675781, 2541.89501953125), (136.92254638671875, 10841.841796875), (154.93231201171875, 34680.32421875), (167.07046508789062, 2433.814208984375), (172.94297790527344, 77890.6640625), (190.95365905761719, 31583.3671875), (195.95950317382812, 3050.0107421875), (247.39295959472656, 2748.749755859375), (302.98785400390625, 2479.3818359375), (303.02365112304688, 3133.096923828125), (305.11026000976562, 4697.3603515625), (323.12030029296875, 48116.359375), (326.86892700195312, 2432.910888671875), (338.95632934570312, 2597.27734375), (341.13067626953125, 160622.703125), (342.13388061523438, 10831.20703125), (346.13607788085938, 5147.3203125), (347.22003173828125, 3540.849365234375), (359.14144897460938, 13624.0380859375), (364.14663696289062, 21781.390625), (386.36215209960938, 4022.241943359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SBCWZYDVFQSFID-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00318979259469,"SBCWZYDVFQSFID-UHFFFAOYSA-N",111703,"CHEBI:115707","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115707",null,"C19H19N3O5",{"$nulls":3},"InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N",{"$nulls":6},369.132470708,"AC1MTV9A","InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N","InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N",0,1,0,3631025,"http://pubchem.ncbi.nlm.nih.gov/compound/3631025","chebi","AC1MTV9A///MCULE-6015612202///2-(3,4-dimethoxyphenyl)-N-[3-(3-nitrophenyl)prop-2-enylideneamino]acetamide",null,111703,"CHEBI:115707","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115707",null,"C19H19N3O5",{"$nulls":3},"InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N",{"$nulls":6},369.132470708,"AC1MTV9A","InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N","InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)","SBCWZYDVFQSFID-UHFFFAOYSA-N",0,1,0,3631025,"http://pubchem.ncbi.nlm.nih.gov/compound/3631025","chebi","AC1MTV9A///MCULE-6015612202///2-(3,4-dimethoxyphenyl)-N-[3-(3-nitrophenyl)prop-2-enylideneamino]acetamide",null,1417,"WT","WaterND",-2679799.15957,652624.4063,-4.10618900197,0.00631331654584,"387.1633@6.26",0.0763141577249,6.26]
[387,6.1456952,1957707.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.907737731933594, 2644.12841796875), (55.055011749267578, 3548.659423828125), (56.050411224365234, 10180.79296875), (56.963268280029297, 3002.220703125), (56.965797424316406, 59786.5859375), (56.982654571533203, 2243.3271484375), (57.070705413818359, 8931.265625), (57.556442260742188, 1875.9910888671875), (60.045516967773438, 2844.385009765625), (67.054962158203125, 5581.38427734375), (69.070503234863281, 3343.656494140625), (71.45654296875, 2278.925048828125), (72.045112609863281, 18847.232421875), (80.141830444335938, 2051.69873046875), (81.070632934570312, 5229.509765625), (84.044883728027344, 3753.846923828125), (90.336395263671875, 2430.210205078125), (91.418533325195312, 2065.32275390625), (95.086448669433594, 3010.988037109375), (109.101806640625, 2326.27783203125), (114.05544281005859, 3219.935546875), (121.92847442626953, 2455.61767578125), (126.41593170166016, 2483.490478515625), (136.9227294921875, 3434.865234375), (154.93235778808594, 15215.8056640625), (163.86514282226562, 2238.1044921875), (172.94319152832031, 66101.4921875), (190.95350646972656, 49941.83984375), (195.95974731445312, 2936.043212890625), (197.12527465820312, 2502.5224609375), (220.76115417480469, 2491.897216796875), (274.38510131835938, 2424.182861328125), (280.29965209960938, 3229.38916015625), (307.89691162109375, 2162.174560546875), (308.29461669921875, 12391.9931640625), (309.29867553710938, 4388.47216796875), (323.12057495117188, 12964.390625), (341.13088989257812, 51218.41796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XYGMEFJSKQEBTO-KUJXMBTLSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.20001269959E-4,"XYGMEFJSKQEBTO-KUJXMBTLSA-N",144994,"CHEBI:81712","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81712",null,"C21H29ClO3",{"$nulls":3},"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",null,"C18374","http://www.genome.jp/dbget-bin/www_bget?C18374",{"$nulls":3},364.180522468,"Clostebol acetate","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3","XYGMEFJSKQEBTO-UHFFFAOYSA-N","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",0,1,0,13327,"http://pubchem.ncbi.nlm.nih.gov/compound/13327","chebi","Clostebol acetate///Megagrisevit///Anabolit///Macrobin///Stearanabol///Sterabol///Steranabol///Testomed///Turinabol///Test-anabol///4-Chlorotestosterone acetate///855-19-6///Chlorotestosterone acetate///4-Chlorotestosterone 17-acetate///Testosterone, 4-chloro-, acetate///NSC 72159///UNII-780ZZX4P14///CHEBI:81712///EINECS 212-720-4///17beta-Acetoxy-4-chloroandrost-4-en-3-one///Clostebol acetate (BAN)///Clostebol acetate [BAN]///Androst-4-en-3-one, 17-(acetyloxy)-4-chloro-, (17beta)-///ANDROST-4-EN-3-ONE, 4-CHLORO-17-beta-HYDROXY-, ACETATE///[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate///Clostene///Clostebolacetate///Alfa-Trofodermin///Trofodermin (TN)///4-Chlorotestosteroneacetate///Clostebol 17 beta-acetate///AC1L21II///C21H29ClO3///4-Chloro-testosterone acetate///SCHEMBL216171///CHEMBL519327///XYGMEFJSKQEBTO-KUJXMBTLSA-N///780ZZX4P14///NSC72159///ZINC3881980///NSC-72159///ZINC03881980///AKOS007930359///AKOS015894896///AN-6937///CS-O-06243///AK327440///LS-19482///PL071612///17|A-Acetoxy-4-chloroandrost-4-en-3-one",null,144994,"CHEBI:81712","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81712",null,"C21H29ClO3",{"$nulls":3},"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",null,"C18374","http://www.genome.jp/dbget-bin/www_bget?C18374",{"$nulls":3},364.180522468,"Clostebol acetate","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3","XYGMEFJSKQEBTO-UHFFFAOYSA-N","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1","XYGMEFJSKQEBTO-KUJXMBTLSA-N",0,1,0,13327,"http://pubchem.ncbi.nlm.nih.gov/compound/13327","chebi","Clostebol acetate///Megagrisevit///Anabolit///Macrobin///Stearanabol///Sterabol///Steranabol///Testomed///Turinabol///Test-anabol///4-Chlorotestosterone acetate///855-19-6///Chlorotestosterone acetate///4-Chlorotestosterone 17-acetate///Testosterone, 4-chloro-, acetate///NSC 72159///UNII-780ZZX4P14///CHEBI:81712///EINECS 212-720-4///17beta-Acetoxy-4-chloroandrost-4-en-3-one///Clostebol acetate (BAN)///Clostebol acetate [BAN]///Androst-4-en-3-one, 17-(acetyloxy)-4-chloro-, (17beta)-///ANDROST-4-EN-3-ONE, 4-CHLORO-17-beta-HYDROXY-, ACETATE///[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate///Clostene///Clostebolacetate///Alfa-Trofodermin///Trofodermin (TN)///4-Chlorotestosteroneacetate///Clostebol 17 beta-acetate///AC1L21II///C21H29ClO3///4-Chloro-testosterone acetate///SCHEMBL216171///CHEMBL519327///XYGMEFJSKQEBTO-KUJXMBTLSA-N///780ZZX4P14///NSC72159///ZINC3881980///NSC-72159///ZINC03881980///AKOS007930359///AKOS015894896///AN-6937///CS-O-06243///AK327440///LS-19482///PL071612///17|A-Acetoxy-4-chloroandrost-4-en-3-one",null,1417,"WT","WaterND",-2679799.15957,652624.4063,-4.10618900197,0.00631331654584,"387.1633@6.26",0.0763141577249,6.26]
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0.00054857990946]",1.30008413098E-3,"UAIUNKRWKOVEES-UHFFFAOYSA-N",119297,{"$nulls":3},"C16H20N2",{"$nulls":3},"InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3","UAIUNKRWKOVEES-UHFFFAOYSA-N",{"$nulls":5},"CPD-12812",240.16264864,"3,3',5,5'-TETRAMETHYLBENZIDINE","InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3","UAIUNKRWKOVEES-UHFFFAOYSA-N","InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3","UAIUNKRWKOVEES-UHFFFAOYSA-N",0,1,0,41206,"http://pubchem.ncbi.nlm.nih.gov/compound/41206","wikidata///metacyc","3,3',5,5'-TETRAMETHYLBENZIDINE///54827-17-7///3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine///3,5,3',5'-Tetramethylbenzidine///3,3',5,5'-tetramethyl benzidine///bm blue///TMB///tmb plus///tmb, insoluble///tmb, soluble///tmb-e///tmb/h///tmb/m///tetramethylbenzidin///CCRIS 4727///3,3',5,5'-tetramethylbiphenyl-4,4'-diamine///4,4'-Bi-2,6-xylidine///[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-///3,3',5,5-tetramethylbenzidine///HSDB 4331///4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl///3,3',5',5-tetramethylbenzidine///UAIUNKRWKOVEES-UHFFFAOYSA-N///EINECS 259-364-6///MFCD00007748///BRN 2808541///ST50306987///DSSTox_CID_6120///DSSTox_RID_78025///DSSTox_GSID_26120///3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine///3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine///(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-///4-(4-AMINO-3,5-DIMETHYL-PHENYL)-2,6-DIMETHYL-ANILINE///CAS-54827-17-7///3,3',5,5'-Tetramethylbenzidine, free base///tmb-m///tmb/e///Sure Blue TMB///TMB Blotting Plus///TMBZ///ACMC-20aalp///PubChem8969///TMB QUICK///TMB 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4727///3,3',5,5'-tetramethylbiphenyl-4,4'-diamine///4,4'-Bi-2,6-xylidine///[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-///3,3',5,5-tetramethylbenzidine///HSDB 4331///4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl///3,3',5',5-tetramethylbenzidine///UAIUNKRWKOVEES-UHFFFAOYSA-N///EINECS 259-364-6///MFCD00007748///BRN 2808541///ST50306987///DSSTox_CID_6120///DSSTox_RID_78025///DSSTox_GSID_26120///3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine///3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine///(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-///4-(4-AMINO-3,5-DIMETHYL-PHENYL)-2,6-DIMETHYL-ANILINE///CAS-54827-17-7///3,3',5,5'-Tetramethylbenzidine, free base///tmb-m///tmb/e///Sure Blue TMB///TMB Blotting Plus///TMBZ///ACMC-20aalp///PubChem8969///TMB QUICK///TMB EASY///TMB-B///AC1Q2QMY///UNII-3B3T5CB8EO///SCHEMBL9669///3B3T5CB8EO",null,9600,"WT","WaterND",-1896406.05155,753856.494212,-2.51560617453,0.0455567314237,"241.1548@2.84",0.228349945903,2.84]
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0.00054857990946]",0.0334295707439,"NOPLRNXKHZRXHT-PVMFERMNSA-N",82572,{"$nulls":3},"C15H22O","HMDB35643","http://www.hmdb.ca/metabolites/HMDB35643",null,"InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11-","NOPLRNXKHZRXHT-PVMFERMNSA-N",{"$nulls":6},218.167065324,"UNII-S4Z3G4YKHH","InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3","NOPLRNXKHZRXHT-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11-","NOPLRNXKHZRXHT-PVMFERMNSA-N",0,1,0,24976875,"http://pubchem.ncbi.nlm.nih.gov/compound/24976875","hmdb","UNII-S4Z3G4YKHH///cis-beta-Sinensal///(2Z,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal///S4Z3G4YKHH///SCHEMBL17627752///ZINC15213133///FEMA No. 3141, 2Z,6E-///UNII-TJW2V5DYI3 component NOPLRNXKHZRXHT-PVMFERMNSA-N///2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, (Z,E)-///2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-, 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(2Z,6E)-///199008-40-7///8028-48-6",null,9600,"WT","WaterND",-1896406.05155,753856.494212,-2.51560617453,0.0455567314237,"241.1548@2.84",0.228349945903,2.84]
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[166,1.5465822,5099035,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.565704345703125, 3195.60498046875), (58.015937805175781, 2160.00048828125), (63.327873229980469, 2254.42333984375), (65.039657592773438, 2596.595947265625), (66.11907958984375, 2851.50390625), (71.328071594238281, 2058.55615234375), (74.801223754882812, 2680.85595703125), (76.868331909179688, 2295.333251953125), (79.055091857910156, 3765.5966796875), (84.960533142089844, 139149.953125), (88.953651428222656, 5322.98486328125), (90.862594604492188, 3191.024169921875), (90.948715209960938, 8606.5888671875), (91.0550537109375, 9677.33203125), (95.037544250488281, 4228.84130859375), (95.0499267578125, 99566.75), (96.053047180175781, 3419.79638671875), (102.97107696533203, 24342.802734375), (103.05479431152344, 39482.4921875), (107.03708648681641, 5462.2255859375), (107.04981994628906, 20220.423828125), (107.90668487548828, 4555.37744140625), (110.06068420410156, 94194.3125), (110.06748199462891, 4146.29345703125), (111.06412506103516, 3048.3505859375), (118.94989013671875, 12368.6220703125), (119.05000305175781, 20130.546875), (119.95779418945312, 5285.13818359375), (120.08136749267578, 1061475.375), (120.96558380126953, 23029.025390625), (120.98127746582031, 13513.7724609375), (121.08467864990234, 30390.96875), (121.96662139892578, 3756.256103515625), (122.06064605712891, 51059.05078125), (123.04456329345703, 68027.046875), (124.04835510253906, 4996.7470703125), (131.04963684082031, 33881.3125), (134.02218627929688, 3229.448486328125), (136.96080017089844, 4670.57568359375), (138.05534362792969, 62011.734375), (138.065673828125, 3242.54345703125), (141.05500793457031, 12241.6044921875), (142.96772766113281, 3194.530517578125), (147.04452514648438, 89669.7578125), (148.0386962890625, 2649.05810546875), (148.04823303222656, 31086.59765625), (148.97662353515625, 5395.7392578125), (149.0601806640625, 16478.685546875), (151.02665710449219, 56268.1640625), (165.04208374023438, 3249.642822265625), (166.0504150390625, 2214199.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_COLNVLDHVKWLRT-QMMMGPOBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0232255995453,"COLNVLDHVKWLRT-QMMMGPOBSA-N",17169,"CHEBI:17295///CHEBI:58095///CHEBI:32495///CHEBI:57981///CHEBI:32486","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58095///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32495///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57981///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32486","An optically active form of phenylalaninate having L-configuration.///An optically active form of phenylalaninium having D-configuration.///The L-enantiomer of phenylalanine.///An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3.///A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C9H11NO2","HMDB00159","http://www.hmdb.ca/metabolites/HMDB00159",null,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","COLNVLDHVKWLRT-QMMMGPOBSA-N",null,"C00079","http://www.genome.jp/dbget-bin/www_bget?C00079",null,null,"PHE",165.078978592,"L-phenylalanine","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","COLNVLDHVKWLRT-QMMMGPOBSA-N",0,1,0,6140,"http://pubchem.ncbi.nlm.nih.gov/compound/6140","chebi///msmls///wikidata///metacyc///hmdb","L-phenylalanine///phenylalanine///63-91-2///(S)-Phenylalanine///3-Phenyl-L-alanine///(S)-2-Amino-3-phenylpropanoic acid///(S)-2-Amino-3-phenylpropionic acid///(L)-Phenylalanine///3-Phenylalanine///beta-Phenyl-L-alanine///L-Alanine, phenyl-///Alanine, 3-phenyl-///Phenylalanine, L-///(S)-alpha-Amino-beta-phenylpropionic acid///Alanine, phenyl-, L-///L-Alanine, 3-phenyl-///(2S)-2-amino-3-phenylpropanoic acid///(S)-alpha-Aminohydrocinnamic acid///(S)-(-)-Phenylalanine///H-Phe-OH///(S)-alpha-Amino-benzenepropanoic acid///beta-Phenylalnine, (-)-///Phenylalanine (VAN)///Fenilalanina [Spanish]///Phenylalaninum [Latin]///Hydrocinnamic acid, alpha-amino-///alpha-Aminohydrocinnamic acid///2-Amino-3-phenylpropionic acid, L-///endophenyl///fenilalanina///FEMA No. 3585///Phenylalamine///Phenylalaninum///phenyl-Alanine///HSDB 1825///alpha-Aminohydrocinnamic acid, L-///alpha-Amino-beta-phenylpropionic acid, L-///1usi///Benzenepropanoic acid, alpha-amino-, (S)-///NSC 79477///UNII-47E5O17Y3R///CHEMBL301523///AmbotzHAA1121///L-PHENYLALININE///phe///Phenylalanine [USAN:INN:JAN]///CHEBI:17295///1f2p///L-2-Amino-3-phenylpropionic acid///alpha-Aminohydrocinnamate///(-)-beta-Phenylalanine///AC1L1LVU///beta-Phenyl-alpha-alanine///EINECS 200-568-1///Phenylalanine (USP/INN)///bmse000045///NCIStruc1_000204///NCIStruc2_000248///(S)-alpha-Aminohydrocinnamate///P5482_SIGMA///P8740_SIGMA///L-2-Amino-3-phenylpropionate///W358509_ALDRICH///CCRIS 4254///P2126_SIAL///P8740_SIAL///67675-33-6///(S)-alpha-Aminobenzenepropanoate///78019_FLUKA///78019_SIGMA///(S)-2-amino-3-phenylpropanoate///(S)-2-Amino-3-phenylpropionate///NCI9959///(S)-alpha-Amino-benzenepropanoate///L-2-Amino-3-phenylpropanoic acid///NSC-9959///(S)-alpha-Aminobenzenepropanoic acid///MFCD00064227///NCGC00013103///(S)-alpha-Amino-beta-phenylpropionate///3617-44-5///DB00120///LS-1515///(2S)-2-amino-3-phenyl-propanoic acid///NCGC00095047-01///NCGC00095047-02///NCGC00095047-03///NCGC00095047-04///AB1003608///L-Phe///P0134///C00079///D00021///1F9436B3-8B0D-4AC6-A004-4249B0BDA436///Alanine, phenyl-///.beta.-Phenylalanine///Phenyl-.alpha.-alanine///10549-09-4///5297-02-9///801204-11-5///L-.beta.-Phenylalanine///.beta.-Phenyl-L-alanine///(-)-.beta.-Phenylalanine///.alpha.-Aminohydrocinnamic acid///.beta.-Phenyl-.alpha.-alanine///L-phenylaniline///Hydrocinnamic acid, .alpha.-amino-///.beta.-Phenyl-.alpha.-alanine, l-///L-phenyl Alanine///DB02556///CID6140///(-)-phenylalanine///(RS)-phenylalanine///.alpha.-Amino-.beta.-phenylpropionic acid///nchembio816-comp8///nchembio.185-comp8///nchembio.255-comp2///PubChem11004///nchembio.186-comp89///L-PHE-OH///H-L-PHE-OH///L-Phenylalanine (JP15)///L-Phenylalanine (JP16)///bmse000900///bmse000921///bmse001016///SCHEMBL8119///H-Phe-2-Chlorotrityl Resin///L-(-)-PHENYLALANINE///GTPL3313///BDBM18073///CTK2F1892///HMDB00159///47E5O17Y3R///ZINC105196///CID37278///HY-N0215///L-2-Amino-3-phenyl propionic acid///ANW-34771///CCG-37572///DAP000807///DNC012968///673-06-3 D-PHENYL)///ALPHA-AMINO-HYDROCINNAMIC ACID///L-[2,3,4,5,6-3H]phenylalanine///AKOS010373257///AKOS015853585///(S)-.alpha.-Aminobenzenepropanoic acid///AB02575///CS-2315///CS15443///MCULE-5960921520///RP22791///RP22792///RP22793///NCGC00013103-02///NCGC00013103-03///NCGC00013103-04///NCGC00013103-05///AJ-11166///AK-46761///AM004103///AN-23734///AN-38311///BP-20538///BR-25441///BR-46761///BT000197///K018///KB-53349///SC-09766///AB0013977///DB-016441///DB-029978///ST2413190///TR-030654///A5737///AM20060774///FT-0602457///FT-0648843///ALPHA-AMINO-BETA-PHENYL PROPIONIC ACID///Benzenepropanoic acid, .alpha.-amino-, (S)-///M-5935///M02961///34149-EP2289892A1///34149-EP2301939A1///34149-EP2305688A1///34149-EP2305825A1///34149-EP2311850A1///125851-EP2284178A2///125851-EP2284179A2///125851-EP2295422A2///Q-201326///F0001-2360///62056-68-2",null,17169,"CHEBI:17295///CHEBI:58095///CHEBI:32495///CHEBI:57981///CHEBI:32486","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58095///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32495///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57981///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32486","An optically active form of phenylalaninate having L-configuration.///An optically active form of phenylalaninium having D-configuration.///The L-enantiomer of phenylalanine.///An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3.///A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C9H11NO2","HMDB00159","http://www.hmdb.ca/metabolites/HMDB00159",null,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","COLNVLDHVKWLRT-QMMMGPOBSA-N",null,"C00079","http://www.genome.jp/dbget-bin/www_bget?C00079",null,null,"PHE",165.078978592,"L-phenylalanine","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","COLNVLDHVKWLRT-QMMMGPOBSA-N",0,1,0,6140,"http://pubchem.ncbi.nlm.nih.gov/compound/6140","chebi///msmls///wikidata///metacyc///hmdb","L-phenylalanine///phenylalanine///63-91-2///(S)-Phenylalanine///3-Phenyl-L-alanine///(S)-2-Amino-3-phenylpropanoic acid///(S)-2-Amino-3-phenylpropionic acid///(L)-Phenylalanine///3-Phenylalanine///beta-Phenyl-L-alanine///L-Alanine, phenyl-///Alanine, 3-phenyl-///Phenylalanine, L-///(S)-alpha-Amino-beta-phenylpropionic acid///Alanine, phenyl-, L-///L-Alanine, 3-phenyl-///(2S)-2-amino-3-phenylpropanoic acid///(S)-alpha-Aminohydrocinnamic acid///(S)-(-)-Phenylalanine///H-Phe-OH///(S)-alpha-Amino-benzenepropanoic acid///beta-Phenylalnine, (-)-///Phenylalanine (VAN)///Fenilalanina [Spanish]///Phenylalaninum [Latin]///Hydrocinnamic acid, alpha-amino-///alpha-Aminohydrocinnamic acid///2-Amino-3-phenylpropionic acid, L-///endophenyl///fenilalanina///FEMA No. 3585///Phenylalamine///Phenylalaninum///phenyl-Alanine///HSDB 1825///alpha-Aminohydrocinnamic acid, L-///alpha-Amino-beta-phenylpropionic acid, L-///1usi///Benzenepropanoic acid, alpha-amino-, (S)-///NSC 79477///UNII-47E5O17Y3R///CHEMBL301523///AmbotzHAA1121///L-PHENYLALININE///phe///Phenylalanine [USAN:INN:JAN]///CHEBI:17295///1f2p///L-2-Amino-3-phenylpropionic acid///alpha-Aminohydrocinnamate///(-)-beta-Phenylalanine///AC1L1LVU///beta-Phenyl-alpha-alanine///EINECS 200-568-1///Phenylalanine (USP/INN)///bmse000045///NCIStruc1_000204///NCIStruc2_000248///(S)-alpha-Aminohydrocinnamate///P5482_SIGMA///P8740_SIGMA///L-2-Amino-3-phenylpropionate///W358509_ALDRICH///CCRIS 4254///P2126_SIAL///P8740_SIAL///67675-33-6///(S)-alpha-Aminobenzenepropanoate///78019_FLUKA///78019_SIGMA///(S)-2-amino-3-phenylpropanoate///(S)-2-Amino-3-phenylpropionate///NCI9959///(S)-alpha-Amino-benzenepropanoate///L-2-Amino-3-phenylpropanoic acid///NSC-9959///(S)-alpha-Aminobenzenepropanoic acid///MFCD00064227///NCGC00013103///(S)-alpha-Amino-beta-phenylpropionate///3617-44-5///DB00120///LS-1515///(2S)-2-amino-3-phenyl-propanoic acid///NCGC00095047-01///NCGC00095047-02///NCGC00095047-03///NCGC00095047-04///AB1003608///L-Phe///P0134///C00079///D00021///1F9436B3-8B0D-4AC6-A004-4249B0BDA436///Alanine, phenyl-///.beta.-Phenylalanine///Phenyl-.alpha.-alanine///10549-09-4///5297-02-9///801204-11-5///L-.beta.-Phenylalanine///.beta.-Phenyl-L-alanine///(-)-.beta.-Phenylalanine///.alpha.-Aminohydrocinnamic acid///.beta.-Phenyl-.alpha.-alanine///L-phenylaniline///Hydrocinnamic acid, .alpha.-amino-///.beta.-Phenyl-.alpha.-alanine, l-///L-phenyl Alanine///DB02556///CID6140///(-)-phenylalanine///(RS)-phenylalanine///.alpha.-Amino-.beta.-phenylpropionic acid///nchembio816-comp8///nchembio.185-comp8///nchembio.255-comp2///PubChem11004///nchembio.186-comp89///L-PHE-OH///H-L-PHE-OH///L-Phenylalanine (JP15)///L-Phenylalanine (JP16)///bmse000900///bmse000921///bmse001016///SCHEMBL8119///H-Phe-2-Chlorotrityl Resin///L-(-)-PHENYLALANINE///GTPL3313///BDBM18073///CTK2F1892///HMDB00159///47E5O17Y3R///ZINC105196///CID37278///HY-N0215///L-2-Amino-3-phenyl propionic acid///ANW-34771///CCG-37572///DAP000807///DNC012968///673-06-3 D-PHENYL)///ALPHA-AMINO-HYDROCINNAMIC ACID///L-[2,3,4,5,6-3H]phenylalanine///AKOS010373257///AKOS015853585///(S)-.alpha.-Aminobenzenepropanoic acid///AB02575///CS-2315///CS15443///MCULE-5960921520///RP22791///RP22792///RP22793///NCGC00013103-02///NCGC00013103-03///NCGC00013103-04///NCGC00013103-05///AJ-11166///AK-46761///AM004103///AN-23734///AN-38311///BP-20538///BR-25441///BR-46761///BT000197///K018///KB-53349///SC-09766///AB0013977///DB-016441///DB-029978///ST2413190///TR-030654///A5737///AM20060774///FT-0602457///FT-0648843///ALPHA-AMINO-BETA-PHENYL PROPIONIC ACID///Benzenepropanoic acid, .alpha.-amino-, (S)-///M-5935///M02961///34149-EP2289892A1///34149-EP2301939A1///34149-EP2305688A1///34149-EP2305825A1///34149-EP2311850A1///125851-EP2284178A2///125851-EP2284179A2///125851-EP2295422A2///Q-201326///F0001-2360///62056-68-2",null,5255,"WT","WaterND",-403120.219527,164682.254824,-2.44786677204,0.0499351975369,"166.0863@2.39",0.238893759296,2.39]
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0383838///3,4-(Methylenedioxy)phenylethylamine hydrochloride///3,4-Methylenedioxy-.beta.-phenylethylamine hydrochloride///AC1L2KPA///ACMC-209d0o///AC1Q1HA0///AC1Q54BM///Oprea1_155021///Oprea1_605403///SCHEMBL632475///Jsp002790///1653-64-1 (hydrochloride)///CTK0I0279///3,4-methylenedioxyphenylethylamine///HMS1746C21///ZINC259006///3,4-(Methylenedioxyphenyl)ethylamine///ANW-21142///BDBM50240696///AKOS001123700///MCULE-1470305202///TRA0045970///2-(1,3-benzodioxol-5-yl)-ethyl-amine///AK-47658///BC200286///BR-47658///EN001329///HE253289///KB-52480///SC-53126///SY014346///AB0008423///LS-103628///TR-005969///AM20061070",null,109229,{"$nulls":3},"C9H11NO2",{"$nulls":3},"InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2","RRIRDPSOCUCGBV-UHFFFAOYSA-N",{"$nulls":6},165.078978592,"HOMOPIPERONYLAMINE","InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2","RRIRDPSOCUCGBV-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2","RRIRDPSOCUCGBV-UHFFFAOYSA-N",0,1,0,73874,"http://pubchem.ncbi.nlm.nih.gov/compound/73874","wikidata","HOMOPIPERONYLAMINE///1484-85-1///3,4-Methylenedioxyphenethylamine///Methylenedioxyphenethylamine///1,3-benzodioxole-5-ethanamine///2-(Benzo[d][1,3]dioxol-5-yl)ethanamine///2-(1,3-benzodioxol-5-yl)ethanamine///Methylenedioxyphenylethylamine///CHEMBL420095///Benzo-1,3-dioxole-5-ethylamine///RRIRDPSOCUCGBV-UHFFFAOYSA-N///EINECS 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304///NSC657843///NCGC00024733-02///1-azabicyclo[2.2.2]octan-3-yl acetate///1-Azabicyclo(2.2.2)octan-3-ol, acetate///1-Azabicyclo[2.2.2]octan-3-ol, acetate (ester)///aceclidin///Glaucadrine///1-Azabicyclo[2.2.2]octan-3-ol, acetate///Aceclidina///Aceclidinum///Glaucostat (TN)///aceclidine,R(-)///aceclidine,S(+)///Spectrum_001338///AC1L1CNK///3-Quinuclidinol, acetate///Aceclidine (USAN/INN)///Spectrum2_001235///Spectrum3_001446///Spectrum4_000421///Spectrum5_001301///(RS)-3-acetoxyquinuclidine///DSSTox_CID_25658///DSSTox_RID_81035///(+) 3-acetoxy quinuclidine///DSSTox_GSID_45658///BSPBio_002911///KBioGR_000742///KBioSS_001818///(RS) 3-acetoxy quinuclidine///DivK1c_000180///SCHEMBL121393///SPBio_001110///KBio1_000180",null,12670,"WT","WaterND",-42017.7192733,16239.8538598,-2.58732126755,0.0413604868361,"192.1022@5.24",0.219829212005,5.24]
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'positive', 'positive')","[(50.787147521972656, 4421.59814453125), (52.003189086914062, 3961.212158203125), (55.055198669433594, 5211.18896484375), (57.070850372314453, 20017.533203125), (59.061222076416016, 27326.072265625), (59.884025573730469, 3686.326904296875), (60.045333862304688, 17660.830078125), (69.070945739746094, 34132.8984375), (71.086418151855469, 18688.125), (79.054733276367188, 5241.427734375), (81.070693969726562, 10664.7451171875), (83.086250305175781, 24637.052734375), (93.070426940917969, 17578.390625), (95.086227416992188, 49360.12109375), (97.10174560546875, 9870.6708984375), (102.96366119384766, 4916.17529296875), (107.08600616455078, 25012.25390625), (108.71959686279297, 5072.59765625), (109.06466674804688, 4350.77685546875), (109.10178375244141, 28507.259765625), (111.11707305908203, 5208.9921875), (119.08644866943359, 5346.8916015625), (121.10176086425781, 22571.52734375), (123.11750030517578, 22192.673828125), (126.31857299804688, 4479.50390625), 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acid///3302-10-1///Hexanoic acid, 3,5,5-trimethyl-///3,5,5-trimethyl-hexanoic acid///OILUAKBAMVLXGF-UHFFFAOYSA-N///EINECS 221-975-0///NSC 52185///SBB005782///AI3-22275///NSC52185///ACMC-1ASSI///DSSTox_CID_9254///3,5-Trimethylhexanoic acid///AC1L3L3P///AC1Q1QY3///AC1Q5V9P///DSSTox_RID_78735///DSSTox_GSID_29254///SCHEMBL143938///UNII-AW943Q219O///3,5,5 trimethylhexanoic acid///Hexanoic acid,5,5-trimethyl-///CHEMBL3182142///CTK3I9713///Hexanoic acid,3,5,5-trimethyl-///AW943Q219O///Tox21_200081///ANW-13817///AR-1E9380///LMFA01020153///NSC-52185///AKOS009100463///MCULE-6835808948///TRA0068227///NCGC00248517-01///NCGC00257635-01///AN-18956///OR034478///CAS-3302-10-1///DB-068739///KB-179356///LS-166722///TC-102562///FT-0614415///3B4-1495///I04-1620///InChI=1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11///1336-12-5",null,11481,"WT","WaterND",-40317.6901053,13907.9466852,-2.89889593466,0.0273738722583,"181.1338@2.99",0.178833189039,2.99]
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N-acetyl-D-glucosamine.","C8H15NO6",{"$nulls":3},"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1","MBLBDJOUHNCFQT-LXGUWJNJSA-N",{"$nulls":6},221.0899372,"7512-17-6","InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)","MBLBDJOUHNCFQT-UHFFFAOYSA-N","InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1","MBLBDJOUHNCFQT-LXGUWJNJSA-N",0,1,0,1738118,"http://pubchem.ncbi.nlm.nih.gov/compound/1738118","chebi///wikidata","7512-17-6///UNII-V956696549///V956696549///N-((2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide///N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide///98632-70-3///shrimp shell///Marine Sweet///GreenNAG///N acetylglucosamine///NCGC00159338-02///NCGC00159338-03///134451-94-8///Bio-NAG///PubChem14432///Glucosamine, N-acetyl-///AC1LWT65///SCHEMBL19900///MLS006011606///CCRIS 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8E,10S-isomer).","C18H34O3",{"$nulls":3},"InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1","RXBFKZNLXJKTLQ-VMEIHUARSA-N",{"$nulls":5},"CPD-15841",298.250794948,"10S-HOME(8E)","InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)","RXBFKZNLXJKTLQ-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1","RXBFKZNLXJKTLQ-VMEIHUARSA-N",0,1,0,13801083,"http://pubchem.ncbi.nlm.nih.gov/compound/13801083","chebi///metacyc","10S-HOME(8E)///CHEBI:75828///(8E,10S)-10-hydroxyoctadec-8-enoic acid///(8E,10S)-10-Hydroxy-8-octadecenoic acid",null,110626,"CHEBI:75828///CHEBI:75329","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75828///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75329","An unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group.///A HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer).","C18H34O3",{"$nulls":3},"InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1","RXBFKZNLXJKTLQ-VMEIHUARSA-N",{"$nulls":5},"CPD-15841",298.250794948,"10S-HOME(8E)","InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)","RXBFKZNLXJKTLQ-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1","RXBFKZNLXJKTLQ-VMEIHUARSA-N",0,1,0,13801083,"http://pubchem.ncbi.nlm.nih.gov/compound/13801083","chebi///metacyc","10S-HOME(8E)///CHEBI:75828///(8E,10S)-10-hydroxyoctadec-8-enoic acid///(8E,10S)-10-Hydroxy-8-octadecenoic acid",null,8001,"WT","WaterND",-100561.504133,32892.6302635,-3.05726551291,0.0223030644437,"299.2587@6.01",0.161335319697,6.01]
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acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)","YQGGUZWHNVQJMF-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)","YQGGUZWHNVQJMF-UHFFFAOYSA-N",0,1,0,5283005,"http://pubchem.ncbi.nlm.nih.gov/compound/5283005","chebi///lipidmaps///hmdb","3-keto stearic acid///3-oxooctadecanoic acid///3-oxo-octadecanoic acid///3-ketostearic acid///3-Oxooctadecanoate///3-Oxo-Octadecanoate///AC1NR1B4///SCHEMBL338119///CHEBI:50576///CTK5D6879///HMDB10736///Hexadecanoic acid,carboxymethyl ester///LMFA02000240///ZINC32838991",null,149559,"CHEBI:50576","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50576","A compound formally derived by from stearic acid by carbonylating C-13.","C18H34O3","HMDB10736","http://www.hmdb.ca/metabolites/HMDB10736",null,"InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)","YQGGUZWHNVQJMF-UHFFFAOYSA-N",{"$nulls":3},"LMFA02000240","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000240",null,298.250794948,"3-keto stearic acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)","YQGGUZWHNVQJMF-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)","YQGGUZWHNVQJMF-UHFFFAOYSA-N",0,1,0,5283005,"http://pubchem.ncbi.nlm.nih.gov/compound/5283005","chebi///lipidmaps///hmdb","3-keto stearic acid///3-oxooctadecanoic acid///3-oxo-octadecanoic acid///3-ketostearic acid///3-Oxooctadecanoate///3-Oxo-Octadecanoate///AC1NR1B4///SCHEMBL338119///CHEBI:50576///CTK5D6879///HMDB10736///Hexadecanoic acid,carboxymethyl ester///LMFA02000240///ZINC32838991",null,8001,"WT","WaterND",-100561.504133,32892.6302635,-3.05726551291,0.0223030644437,"299.2587@6.01",0.161335319697,6.01]
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7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-///C16H15F6N5O///sitagliptina///sitagliptine///sitagliptinum///Januviareg///Stotigliptin///Sitagliptin////(3R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE///Sitagliptin (13)///CID4369359///PubChem18268///Tube110///Sitagliptin [INN:BAN]///QFP0P1DV7Z///Rac- Sitagliptin Phosphate///SCHEMBL17783///Triazolopiperazine Analogue 1///MLS006011959///GTPL6286",null,73660,"CHEBI:40237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40237","A  triazolopyrazine that exhibits  hypoglycemic activity.","C16H15F6N5O","HMDB15390","http://www.hmdb.ca/metabolites/HMDB15390",null,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1","MFFMDFFZMYYVKS-SECBINFHSA-N",{"$nulls":6},407.11807942,"Sitagliptin","InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2","MFFMDFFZMYYVKS-UHFFFAOYSA-N","InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1","MFFMDFFZMYYVKS-SECBINFHSA-N",0,1,0,4369359,"http://pubchem.ncbi.nlm.nih.gov/compound/4369359","chebi///wikidata///hmdb","Sitagliptin///486460-32-6///Januvia///Xelevia///Sitagliptan///Janumet///MK-0431///UNII-QFP0P1DV7Z///Januvia (merck & Co.)///Sitagliptin phosphate///CHEBI:40237///AC1N9ZYR///Sitagliptin (Prop.INN)///(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE///CHEMBL1422///BSPBio_002262///HSDB 7516///1x70///HMS2093F20///Tesavel///(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one///(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one///DB01261///AB1004599///LS-187389///D08516///(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE///BRD-K19416115-001-01-2///(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one///(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE///1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-///C16H15F6N5O///sitagliptina///sitagliptine///sitagliptinum///Januviareg///Stotigliptin///Sitagliptin////(3R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE///Sitagliptin (13)///CID4369359///PubChem18268///Tube110///Sitagliptin [INN:BAN]///QFP0P1DV7Z///Rac- Sitagliptin Phosphate///SCHEMBL17783///Triazolopiperazine Analogue 1///MLS006011959///GTPL6286",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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2950007///NCGC00263209-01///NCGC00263209-02///AK205799///BC600632///HY-12755///KB-335178///UNM-0000305822///UNM-0000305868///UNM-0000306066///S7686,71203-35-5///4-[5-(4-methoxyphenyl)-3-phenyl-2-pyrazolinyl]benzenesulfonamide///4-[5-(4-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide///4-[4,5-Dihydro-5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl]benzenesulfonamide",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-",null,94237,{"$nulls":3},"C19H18O9",{"$nulls":3},"InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3","PKCHTMJVPXNXSA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111487","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111487",null,390.095082156,"Gardenin E","InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3","PKCHTMJVPXNXSA-UHFFFAOYSA-N","InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3","PKCHTMJVPXNXSA-UHFFFAOYSA-N",0,1,0,3084508,"http://pubchem.ncbi.nlm.nih.gov/compound/3084508","lipidmaps","Gardenin E///3',5,5'-Trihydroxy-4',6,7,8-tetramethoxyflavone///29550-07-0///AC1MJ2OP///UNII-1P0VUS02QZ///1P0VUS02QZ///SCHEMBL2139264///ZINC2572320///LMPK12111487///HE332634///Flavone, 3',5,5'-trihydroxy-4',6,7,8-tetramethoxy-///2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one///2-(3,5-Dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6,7-dimethoxy-///InChI=1/C19H18O9/c1-24-9-6-5-8(7-10(9)25-2)16-14(22)12(20)11-13(21)18(26-3)19(27-4)15(23)17(11)28-16/h5-7,21-23H,1-4H",null,46744,{"$nulls":3},"C19H18O9",{"$nulls":3},"InChI=1S/C19H18O9/c1-24-9-6-5-8(7-10(9)25-2)16-14(22)12(20)11-13(21)18(26-3)19(27-4)15(23)17(11)28-16/h5-7,21-23H,1-4H3","ICFGGMFYTLSHHS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113352","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113352",null,390.095082156,"3,5,8-Trihydroxy-6,7,3',4'-tetramethoxyflavone","InChI=1S/C19H18O9/c1-24-9-6-5-8(7-10(9)25-2)16-14(22)12(20)11-13(21)18(26-3)19(27-4)15(23)17(11)28-16/h5-7,21-23H,1-4H3","ICFGGMFYTLSHHS-UHFFFAOYSA-N","InChI=1S/C19H18O9/c1-24-9-6-5-8(7-10(9)25-2)16-14(22)12(20)11-13(21)18(26-3)19(27-4)15(23)17(11)28-16/h5-7,21-23H,1-4H3","ICFGGMFYTLSHHS-UHFFFAOYSA-N",0,1,0,5324365,"http://pubchem.ncbi.nlm.nih.gov/compound/5324365","lipidmaps","3,5,8-Trihydroxy-6,7,3',4'-tetramethoxyflavone///AC1NT51B///LMPK12113352///2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6,7-dimethoxy-4H-chromen-4-one///3',4',6,7-Tetramethoxy-3,5,8-trihydroxyflavone///2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6,7-dimethoxychromen-4-one///4H-1-benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6,7-dimethoxy-///InChI=1/C19H18O9/c1-24-9-6-5-8(7-10(9)25-2)16-14(22)12(20)11-13(21)18(26-3)19(27-4)15(23)17(11)28-16/h5-7,21-23H,1-4H",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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0.00054857990946]",0.0440873959066,"NYKXAPFHNLNAIJ-UHFFFAOYSA-N",84917,{"$nulls":3},"C19H18O9",{"$nulls":3},"InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111488","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111488",null,390.095082156,"Scaposin","InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N","InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N",0,1,0,633124,"http://pubchem.ncbi.nlm.nih.gov/compound/633124","lipidmaps","Scaposin///AC1LCMEE///RAH01///Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy-///CTK8H3607///NYKXAPFHNLNAIJ-UHFFFAOYSA-N///LMPK12111488///ZINC15271825///4H-1-Benzopyran-4-one, 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3',5,7-trihydroxy-4',5',6,8-tetramethoxy",null,84917,{"$nulls":3},"C19H18O9",{"$nulls":3},"InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111488","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111488",null,390.095082156,"Scaposin","InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N","InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3","NYKXAPFHNLNAIJ-UHFFFAOYSA-N",0,1,0,633124,"http://pubchem.ncbi.nlm.nih.gov/compound/633124","lipidmaps","Scaposin///AC1LCMEE///RAH01///Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy-///CTK8H3607///NYKXAPFHNLNAIJ-UHFFFAOYSA-N///LMPK12111488///ZINC15271825///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-///5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one #///5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one///18398-74-8///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl0-6,8-dimethoxy-Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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03602441///SMR000178061///ST50272858///AB00111109-01///3,4-dimethoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide///N-(3,4-dimethoxybenzoyl)-N'-[4-(1-pyrrolidinyl)phenyl]thiourea///3,4-dimethoxy-N-{[4-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide///(3,4-dimethoxyphenyl)-N-{[(4-pyrrolidinylphenyl)amino]thioxomethyl}carboxamide",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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0.00054857990946]",0.000559149477585,"KNPUXTWHFSLCDT-BBYIEOQPSA-N",62732,"CHEBI:82591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82591",null,"C16H23N3O8","HMDB60383","http://www.hmdb.ca/metabolites/HMDB60383",null,"InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1","KNPUXTWHFSLCDT-BBYIEOQPSA-N",null,"C19605","http://www.genome.jp/dbget-bin/www_bget?C19605",{"$nulls":3},385.148514696,"NNAL-O-glucuronide","InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)","KNPUXTWHFSLCDT-UHFFFAOYSA-N","InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1","KNPUXTWHFSLCDT-BBYIEOQPSA-N",0,1,0,183009,"http://pubchem.ncbi.nlm.nih.gov/compound/183009","chebi///hmdb","NNAL-O-glucuronide///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide///131119-04-5///NNAL-glucuronide///NNAL-|A-O-glucuronide///AC1L4C3Z///CHEBI:82591///4- -1- -1-butanol-N-b-D-glucuronide///CA004626///FT-0672056///C19605///W-202437///[4-(Methylnitrosamino)-1-(3-pyridyl)but-1-yl] |A-O-D-Glucosiduronic Acid///4-(Methylnitrosoamino)-1-(3-pyridinyl)butyl |A-D-Glucopyranosiduronic Acid///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol O-|A-D-Glucuronide(Mixture of Diastereomers)///beta-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl///(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid///1005334-77-9///151028-52-3///152219-22-2///187537-82-2///188295-01-4///194810-34-9///4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL O-BETA-D-GLUCURONIDE(MIXTURE OF DIASTEREOMERS)",null,62732,"CHEBI:82591","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82591",null,"C16H23N3O8","HMDB60383","http://www.hmdb.ca/metabolites/HMDB60383",null,"InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1","KNPUXTWHFSLCDT-BBYIEOQPSA-N",null,"C19605","http://www.genome.jp/dbget-bin/www_bget?C19605",{"$nulls":3},385.148514696,"NNAL-O-glucuronide","InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)","KNPUXTWHFSLCDT-UHFFFAOYSA-N","InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1","KNPUXTWHFSLCDT-BBYIEOQPSA-N",0,1,0,183009,"http://pubchem.ncbi.nlm.nih.gov/compound/183009","chebi///hmdb","NNAL-O-glucuronide///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide///131119-04-5///NNAL-glucuronide///NNAL-|A-O-glucuronide///AC1L4C3Z///CHEBI:82591///4- -1- -1-butanol-N-b-D-glucuronide///CA004626///FT-0672056///C19605///W-202437///[4-(Methylnitrosamino)-1-(3-pyridyl)but-1-yl] |A-O-D-Glucosiduronic Acid///4-(Methylnitrosoamino)-1-(3-pyridinyl)butyl |A-D-Glucopyranosiduronic Acid///4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol O-|A-D-Glucuronide(Mixture of Diastereomers)///beta-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl///(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid///1005334-77-9///151028-52-3///152219-22-2///187537-82-2///188295-01-4///194810-34-9///4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL O-BETA-D-GLUCURONIDE(MIXTURE OF DIASTEREOMERS)",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)- (9CI)///N-[(10S)-3,4,5,14-TETRAMETHOXY-13-OXOTRICYCLO[9.5.0.0(2),?]HEXADECA-1(16),2(7),3,5,11,14-HEXAEN-10-YL]FORMAMIDE",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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(194.06013488769531, 21258.5078125), (195.06832885742188, 109135.015625), (204.0264892578125, 12313.51171875), (209.10690307617188, 13543.76171875), (210.09193420410156, 71627.6953125), (220.06346130371094, 52227.3125), (222.0556640625, 104048.078125), (223.06059265136719, 58210.3125), (228.06730651855469, 11608.296875), (232.06280517578125, 12376.8330078125), (235.08737182617188, 12145.64453125), (238.05030822753906, 28504.9609375), (238.0867919921875, 217685.09375), (249.06681823730469, 15073.5869140625), (256.6138916015625, 12386.935546875), (263.08212280273438, 259623.703125), (264.0869140625, 18661.39453125), (308.11941528320312, 25893.48828125), (321.12924194335938, 13591.0849609375), (322.11032104492188, 148278.4375), (336.11367797851562, 97691.453125), (337.12112426757812, 168260.53125), (348.11550903320312, 17881.900390625), (349.12069702148438, 24254.611328125), (350.103759765625, 23695.98046875), (364.10867309570312, 342392.75), (365.1162109375, 1074643.0), (366.119873046875, 125379.9453125), (376.10867309570312, 15007.4072265625), (379.13031005859375, 118574.7734375), (380.13967895507812, 1516480.0), (381.14306640625, 162995.21875), (392.10415649414062, 135134.296875), (393.11154174804688, 972172.8125), (394.11517333984375, 117212.2578125), (407.12850952148438, 210900.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XYWRZQQANNOTTD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000139402611388,"XYWRZQQANNOTTD-UHFFFAOYSA-N",145165,{"$nulls":3},"C21H23NO6","HMDB29363","http://www.hmdb.ca/metabolites/HMDB29363",null,"InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N",{"$nulls":6},385.152537456,"Glaucamine","InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N","InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N",0,1,0,609842,"http://pubchem.ncbi.nlm.nih.gov/compound/609842","hmdb","Glaucamine///AC1LD0BX///XYWRZQQANNOTTD-UHFFFAOYSA-N///1,3-Dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine, rheadan-8-ol deriv.///Rheadan-8-ol, 2,3-dimethoxy-16-methyl-10,11-[methylenebis(oxy)]-, (6.alpha.,8.alpha.)-///10,11-Dimethoxy-6-methyl-5b,6,7,8,12b,14-hexahydro[1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepin-14-ol #///16,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0;{2,10}.0;{5,9}.0;{14,19}]docosa-2,4,9,14(19),15,17-hexaen-11-ol",null,145165,{"$nulls":3},"C21H23NO6","HMDB29363","http://www.hmdb.ca/metabolites/HMDB29363",null,"InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N",{"$nulls":6},385.152537456,"Glaucamine","InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N","InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3","XYWRZQQANNOTTD-UHFFFAOYSA-N",0,1,0,609842,"http://pubchem.ncbi.nlm.nih.gov/compound/609842","hmdb","Glaucamine///AC1LD0BX///XYWRZQQANNOTTD-UHFFFAOYSA-N///1,3-Dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine, rheadan-8-ol deriv.///Rheadan-8-ol, 2,3-dimethoxy-16-methyl-10,11-[methylenebis(oxy)]-, (6.alpha.,8.alpha.)-///10,11-Dimethoxy-6-methyl-5b,6,7,8,12b,14-hexahydro[1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepin-14-ol #///16,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0;{2,10}.0;{5,9}.0;{14,19}]docosa-2,4,9,14(19),15,17-hexaen-11-ol",null,11221,"WT","WaterND",-42938.6292993,10277.4586076,-4.17794232394,5.8268110016E-3,"408.1347@6.21",0.0729095223413,6.21]
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[362,{"$nulls":73},11781,"WT","WaterND",-52703.9375,20310.5359621,-2.59490628895,0.0409412670913,"362.1238@3.40",0.218936659935,3.4]
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[2.1269076,"('nist', '1216910')",281,1922408.25,3,0.703979595029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1269076,"('nist', '1216910')",281,1922408.25,3,0.703979595029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1269076,"('nist', '1216910')",281,1922408.25,3,0.703979595029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1481351,"('nist', '1091371')",281,2423036.25,6,0.599105747327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1481351,"('nist', '1091371')",281,2423036.25,6,0.599105747327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1481351,"('nist', '1091371')",281,2423036.25,6,0.599105747327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1481351,"('nist', '1091371')",281,2423036.25,6,0.599105747327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1481351,"('nist', '1216909')",281,2423036.25,3,0.75716887987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1481351,"('nist', '1216909')",281,2423036.25,3,0.75716887987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1481351,"('nist', '1216909')",281,2423036.25,3,0.75716887987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1481351,"('nist', '1216909')",281,2423036.25,3,0.75716887987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1481351,"('nist', '1216926')",281,2423036.25,3,0.618040929715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1481351,"('nist', '1216926')",281,2423036.25,3,0.618040929715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1481351,"('nist', '1216926')",281,2423036.25,3,0.618040929715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1481351,"('nist', '1216926')",281,2423036.25,3,0.618040929715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
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[2.1481351,"('nist', '1216912')",281,2423036.25,5,0.505834390116,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
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[2.1481351,"('nist', '1216911')",281,2423036.25,4,0.638612473909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
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[2.1481351,"('nist', '1216910')",281,2423036.25,3,0.728359728455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
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[2.1581257,"('nist', '1091371')",281,4511964.5,4,0.631233096241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
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[2.1581257,"('nist', '1216909')",281,4511964.5,3,0.817325286756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
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[2.1242842,"('nist', '1091371')",281,1851969.875,4,0.608122444471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1242842,"('nist', '1091371')",281,1851969.875,4,0.608122444471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1242842,"('nist', '1091371')",281,1851969.875,4,0.608122444471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1242842,"('nist', '1091371')",281,1851969.875,4,0.608122444471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1242842,"('nist', '1091174')",281,1851969.875,3,0.50990561385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1242842,"('nist', '1091174')",281,1851969.875,3,0.50990561385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1242842,"('nist', '1091174')",281,1851969.875,3,0.50990561385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1242842,"('nist', '1091174')",281,1851969.875,3,0.50990561385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1242842,"('nist', '1216912')",281,1851969.875,3,0.559681585447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1242842,"('nist', '1216912')",281,1851969.875,3,0.559681585447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1242842,"('nist', '1216912')",281,1851969.875,3,0.559681585447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1242842,"('nist', '1216912')",281,1851969.875,3,0.559681585447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1025774,"('nist', '1091371')",281,2235148,3,0.642592834296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1025774,"('nist', '1091371')",281,2235148,3,0.642592834296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1025774,"('nist', '1091371')",281,2235148,3,0.642592834296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1025774,"('nist', '1091371')",281,2235148,3,0.642592834296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1695402,"('nist', '1091371')",281,2748398.25,4,0.633695345824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1695402,"('nist', '1091371')",281,2748398.25,4,0.633695345824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1695402,"('nist', '1091371')",281,2748398.25,4,0.633695345824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1695402,"('nist', '1091371')",281,2748398.25,4,0.633695345824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1695402,"('nist', '1216912')",281,2748398.25,3,0.556195773082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1695402,"('nist', '1216912')",281,2748398.25,3,0.556195773082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1695402,"('nist', '1216912')",281,2748398.25,3,0.556195773082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1695402,"('nist', '1216912')",281,2748398.25,3,0.556195773082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1695402,"('nist', '1216911')",281,2748398.25,3,0.731572670687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1695402,"('nist', '1216911')",281,2748398.25,3,0.731572670687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1695402,"('nist', '1216911')",281,2748398.25,3,0.731572670687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1695402,"('nist', '1216911')",281,2748398.25,3,0.731572670687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1808565,"('nist', '1091371')",281,2447227.75,3,0.658743713719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1808565,"('nist', '1091371')",281,2447227.75,3,0.658743713719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1808565,"('nist', '1091371')",281,2447227.75,3,0.658743713719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1808565,"('nist', '1091371')",281,2447227.75,3,0.658743713719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1808565,"('nist', '1091174')",281,2447227.75,3,0.518682761057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1808565,"('nist', '1091174')",281,2447227.75,3,0.518682761057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1808565,"('nist', '1091174')",281,2447227.75,3,0.518682761057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
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[2.1808565,"('nist', '1216912')",281,2447227.75,3,0.57815139201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
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[2.1725054,"('nist', '1091371')",281,8045156,4,0.62818527241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1725054,"('nist', '1091371')",281,8045156,4,0.62818527241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1725054,"('nist', '1091371')",281,8045156,4,0.62818527241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1725054,"('nist', '1091371')",281,8045156,4,0.62818527241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
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[2.1725054,"('nist', '1216912')",281,8045156,3,0.553136769427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1725054,"('nist', '1216912')",281,8045156,3,0.553136769427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1725054,"('nist', '1216912')",281,8045156,3,0.553136769427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1725054,"('nist', '1216911')",281,8045156,3,0.71934409644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
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[2.1620849,"('nist', '1216912')",281,6096937.5,3,0.572209750316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1620849,"('nist', '1216912')",281,6096937.5,3,0.572209750316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1620849,"('nist', '1216912')",281,6096937.5,3,0.572209750316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
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[2.1614454,"('nist', '1091371')",281,2719639,3,0.666807307707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
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[2.1614454,"('nist', '1091371')",281,2719639,3,0.666807307707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1614454,"('nist', '1091174')",281,2719639,3,0.513597174113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1614454,"('nist', '1091174')",281,2719639,3,0.513597174113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1614454,"('nist', '1091174')",281,2719639,3,0.513597174113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1614454,"('nist', '1091174')",281,2719639,3,0.513597174113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1091174,"Val-Tyr",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1043233,"('nist', '1091371')",281,7332525,5,0.583967458079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1043233,"('nist', '1091371')",281,7332525,5,0.583967458079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1043233,"('nist', '1091371')",281,7332525,5,0.583967458079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1043233,"('nist', '1091371')",281,7332525,5,0.583967458079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1043233,"('nist', '1216909')",281,7332525,3,0.731315355046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1043233,"('nist', '1216909')",281,7332525,3,0.731315355046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1043233,"('nist', '1216909')",281,7332525,3,0.731315355046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1043233,"('nist', '1216909')",281,7332525,3,0.731315355046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216909,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1043233,"('nist', '1216926')",281,7332525,3,0.587414256039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1043233,"('nist', '1216926')",281,7332525,3,0.587414256039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1043233,"('nist', '1216926')",281,7332525,3,0.587414256039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1043233,"('nist', '1216926')",281,7332525,3,0.587414256039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216926,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1043233,"('nist', '1216911')",281,7332525,4,0.619225335327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1043233,"('nist', '1216911')",281,7332525,4,0.619225335327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1043233,"('nist', '1216911')",281,7332525,4,0.619225335327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1043233,"('nist', '1216911')",281,7332525,4,0.619225335327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1043233,"('nist', '1216910')",281,7332525,3,0.710057248236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1043233,"('nist', '1216910')",281,7332525,3,0.710057248236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1043233,"('nist', '1216910')",281,7332525,3,0.710057248236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1043233,"('nist', '1216910')",281,7332525,3,0.710057248236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1216910,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1037641,"('nist', '1091371')",281,2091868.75,3,0.644189905575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1037641,"('nist', '1091371')",281,2091868.75,3,0.644189905575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1037641,"('nist', '1091371')",281,2091868.75,3,0.644189905575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1037641,"('nist', '1091371')",281,2091868.75,3,0.644189905575,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.15428,"('nist', '1091371')",281,3419332.25,4,0.642225730304,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.15428,"('nist', '1091371')",281,3419332.25,4,0.642225730304,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.15428,"('nist', '1091371')",281,3419332.25,4,0.642225730304,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.15428,"('nist', '1091371')",281,3419332.25,4,0.642225730304,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
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[2.1771317,"('nist', '1091371')",281,3133076.5,4,0.618908943998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1771317,"('nist', '1091371')",281,3133076.5,4,0.618908943998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1771317,"('nist', '1091371')",281,3133076.5,4,0.618908943998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1771317,"('nist', '1091371')",281,3133076.5,4,0.618908943998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1771317,"('nist', '1216912')",281,3133076.5,3,0.5563217533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1771317,"('nist', '1216912')",281,3133076.5,3,0.5563217533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1771317,"('nist', '1216912')",281,3133076.5,3,0.5563217533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1771317,"('nist', '1216912')",281,3133076.5,3,0.5563217533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216912,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",36,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1771317,"('nist', '1216911')",281,3133076.5,3,0.716375222725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1771317,"('nist', '1216911')",281,3133076.5,3,0.716375222725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1771317,"('nist', '1216911')",281,3133076.5,3,0.716375222725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1771317,"('nist', '1216911')",281,3133076.5,3,0.716375222725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1218999,"('nist', '1091371')",281,1921770,5,0.587356067966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1218999,"('nist', '1091371')",281,1921770,5,0.587356067966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1218999,"('nist', '1091371')",281,1921770,5,0.587356067966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1218999,"('nist', '1091371')",281,1921770,5,0.587356067966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1091371,"Tyr-Val",null,2,281.1496,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C14H20N2O4",280.142307,"OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[2.1218999,"('nist', '1216911')",281,1921770,3,0.618879219007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,281,4.53]
[2.1218999,"('nist', '1216911')",281,1921770,3,0.618879219007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,281,4.78]
[2.1218999,"('nist', '1216911')",281,1921770,3,0.618879219007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,281,4.43]
[2.1218999,"('nist', '1216911')",281,1921770,3,0.618879219007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216911,"Olomoucine",null,4,281.1509,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C15H18N6O",298.15421,"GTVPOLSIJWJJNY-UHFFFAOYSA-N","InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)","CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO",4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,281,4.62]
[4.2642068,"('mona', 'ML005001')",273,3766311.75,12,0.733818848444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","ML005001","naringenin","[[88.0056, 91.0542, 95.0494, 107.0495, 119.0494, 121.0286, 122.9804, 123.0443, 124.0481, 147.0443, 148.0472, 151.039, 153.0185, 154.0221, 163.0756, 171.0293, 189.0544, 273.0764], [0.583183, 0.960544, 0.912146, 1.989784, 8.713884, 0.370028, 0.354332, 4.26465, 0.242082, 49.177322, 0.550455, 1.001051, 100.0, 1.16081, 0.33918, 0.336607, 0.746141, 11.347031]]",4,273.0757,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2642068,"('mona', 'BML00656')",273,3766311.75,7,0.705708197701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","BML00656","Naringenin","[[107.0495, 119.0489, 123.0383, 123.0446, 135.9427, 147.0435, 147.0966, 153.0169, 153.0582, 153.0763, 189.0547, 273.0744], [5.008636, 6.822107, 3.713299, 2.677029, 2.158895, 42.400691, 1.813472, 100.0, 3.367876, 2.072539, 1.986183, 7.340242]]",4,273.0758,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2642068,"('mona', 'BML00667')",273,3766311.75,5,0.538399970579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","BML00667","Naringenin","[[107.0456, 107.0529, 111.0083, 119.0503, 125.0245, 147.0412, 153.0184], [4.285714, 4.285714, 7.55102, 54.285714, 4.489796, 10.0, 100.0]]",4,273.0758,"positive","[M+H]+",null,"40 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2642068,"('mona', 'BML00645')",273,3766311.75,3,0.815679130287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","BML00645","Naringenin","[[147.0433, 147.0771, 153.0172, 153.0289, 153.0517, 163.0679, 164.9479, 194.9541, 273.0713], [19.398496, 1.654135, 33.609023, 2.481203, 2.255639, 1.879699, 1.804511, 2.406015, 100.0]]",4,273.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2613162,"('mona', 'ML005001')",273,3691199.5,13,0.593035949206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML005001","naringenin","[[88.0056, 91.0542, 95.0494, 107.0495, 119.0494, 121.0286, 122.9804, 123.0443, 124.0481, 147.0443, 148.0472, 151.039, 153.0185, 154.0221, 163.0756, 171.0293, 189.0544, 273.0764], [0.583183, 0.960544, 0.912146, 1.989784, 8.713884, 0.370028, 0.354332, 4.26465, 0.242082, 49.177322, 0.550455, 1.001051, 100.0, 1.16081, 0.33918, 0.336607, 0.746141, 11.347031]]",4,273.0757,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2613162,"('mona', 'BML00656')",273,3691199.5,7,0.589409762376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","BML00656","Naringenin","[[107.0495, 119.0489, 123.0383, 123.0446, 135.9427, 147.0435, 147.0966, 153.0169, 153.0582, 153.0763, 189.0547, 273.0744], [5.008636, 6.822107, 3.713299, 2.677029, 2.158895, 42.400691, 1.813472, 100.0, 3.367876, 2.072539, 1.986183, 7.340242]]",4,273.0758,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[4.2613162,"('mona', 'BML00645')",273,3691199.5,3,0.911624048998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","BML00645","Naringenin","[[147.0433, 147.0771, 153.0172, 153.0289, 153.0517, 163.0679, 164.9479, 194.9541, 273.0713], [19.398496, 1.654135, 33.609023, 2.481203, 2.255639, 1.879699, 1.804511, 2.406015, 100.0]]",4,273.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[3.133596,"('mona', 'ML005001')",273,3255488.75,13,0.507507350716,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","ML005001","naringenin","[[88.0056, 91.0542, 95.0494, 107.0495, 119.0494, 121.0286, 122.9804, 123.0443, 124.0481, 147.0443, 148.0472, 151.039, 153.0185, 154.0221, 163.0756, 171.0293, 189.0544, 273.0764], [0.583183, 0.960544, 0.912146, 1.989784, 8.713884, 0.370028, 0.354332, 4.26465, 0.242082, 49.177322, 0.550455, 1.001051, 100.0, 1.16081, 0.33918, 0.336607, 0.746141, 11.347031]]",4,273.0757,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[3.133596,"('mona', 'BML00645')",273,3255488.75,3,0.786249228166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","BML00645","Naringenin","[[147.0433, 147.0771, 153.0172, 153.0289, 153.0517, 163.0679, 164.9479, 194.9541, 273.0713], [19.398496, 1.654135, 33.609023, 2.481203, 2.255639, 1.879699, 1.804511, 2.406015, 100.0]]",4,273.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C15H12O5",272.068473484,"FTVWIRXFELQLPI-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(O[H])C([H])=C(O[H])C3C(=O)C2([H])[H]",1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,273,2.45]
[2.3260396,"('mona', 'EA270604')",153,2192777.5,3,0.507345074162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3260396,"('mona', 'AU207102')",153,2192777.5,3,0.509403106312,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3260396,"('mona', 'EA270610')",153,2192777.5,3,0.510926867799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'SM820301')",153,3410344.5,4,0.660456718816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'SM881401')",153,3410344.5,5,0.664981082515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270604')",153,3410344.5,3,0.680967275104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'AU207102')",153,3410344.5,3,0.682971265445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270614')",153,3410344.5,5,0.66275478298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270605')",153,3410344.5,4,0.642661499127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270602')",153,3410344.5,3,0.676809525352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270601')",153,3410344.5,4,0.655189282782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270606')",153,3410344.5,4,0.580739557034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'UF419503')",153,3410344.5,7,0.649453579547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'UF419501')",153,3410344.5,7,0.638187271941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270612')",153,3410344.5,6,0.577332381144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'UF419502')",153,3410344.5,5,0.517425360539,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","UF419502","Pyrimidinol","[[70.0652, 84.0445, 112.076, 138.0792, 153.1026], [15.068138, 100.0, 0.313639, 1.915729, 42.009987]]",4,153.1022,"positive","[M+H]+","HCD","80 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270611')",153,3410344.5,6,0.642520224191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.2569397,"('mona', 'EA270610')",153,3410344.5,3,0.679693024181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'SM820301')",153,5224106,3,0.512763704895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270608')",153,5224106,3,0.534002775679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270608","Pyrimidinol","[[84.044, 137.0704, 153.1022], [0.169614, 0.131188, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'SM881401')",153,5224106,4,0.508018511179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270604')",153,5224106,3,0.522114330993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'AU207102')",153,5224106,3,0.531506647676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270614')",153,5224106,5,0.520003805519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270605')",153,5224106,3,0.500299153451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270609')",153,5224106,3,0.529723574875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270609","Pyrimidinol","[[84.0444, 137.0708, 153.1022], [0.650253, 0.137246, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270602')",153,5224106,3,0.524454315146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270601')",153,5224106,3,0.513330527505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'UF419503')",153,5224106,6,0.509684724064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'UF419501')",153,5224106,6,0.510455106982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270603')",153,5224106,3,0.535963613495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270603","Pyrimidinol","[[84.0446, 137.0715, 153.1022], [0.821959, 0.291862, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.3930504,"('mona', 'EA270611')",153,5224106,5,0.502896263365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'SM820301')",153,1891528.375,4,0.536713721326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'SM881401')",153,1891528.375,4,0.537386937497,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270604')",153,1891528.375,3,0.547656527074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270614')",153,1891528.375,4,0.525782903414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270605')",153,1891528.375,4,0.525833432202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270602')",153,1891528.375,3,0.540267851406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270601')",153,1891528.375,4,0.533335830576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'UF419503')",153,1891528.375,7,0.522626448237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'UF419501')",153,1891528.375,6,0.523536577296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270611')",153,1891528.375,6,0.524947644661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.0475465,"('mona', 'EA270610')",153,1891528.375,3,0.549710648206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'SM820301')",153,2193217.75,3,0.681294994256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'SM881401')",153,2193217.75,4,0.67580163122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'AU207102')",153,2193217.75,3,0.739855949187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270614')",153,2193217.75,4,0.678544433102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270605')",153,2193217.75,3,0.663161221937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270602')",153,2193217.75,3,0.706791814747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270601')",153,2193217.75,3,0.68119986351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270606')",153,2193217.75,3,0.587784460121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'UF419503')",153,2193217.75,6,0.65661603873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'UF419501')",153,2193217.75,6,0.660410471685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270612')",153,2193217.75,5,0.587890748069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'UF419502')",153,2193217.75,4,0.531167471056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","UF419502","Pyrimidinol","[[70.0652, 84.0445, 112.076, 138.0792, 153.1026], [15.068138, 100.0, 0.313639, 1.915729, 42.009987]]",4,153.1022,"positive","[M+H]+","HCD","80 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'EA270611')",153,2193217.75,5,0.660070393955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.4010694,"('mona', 'AU207103')",153,2193217.75,4,0.545300651522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","AU207103","Pyrimidinol","[[119.0595, 135.0907, 136.0747, 137.07, 138.0766, 153.1019, 154.1044, 155.1068], [0.999081, 4.662379, 1.71107, 100.0, 23.208544, 91.616904, 11.977492, 1.010565]]",4,153.1022,"positive","[M+H]+","CID","30 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,153,2.15]
[2.5438132,"('mona', 'MSJ00004')",265,9134951,6,0.563319157429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,265,6.37]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XSAPVTUEGDPTEC-ZBEZCMNISA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000545194648241,"XSAPVTUEGDPTEC-ZBEZCMNISA-N",192172,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",0,0,0,{"$nulls":5},192172,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZILGLZUBAGLAQS-HVDMKVIGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00046777281438,"ZILGLZUBAGLAQS-HVDMKVIGSA-N",191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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2389.922607421875), (61.048633575439453, 4306.87109375), (61.113784790039062, 2541.76513671875), (62.856388092041016, 3018.385498046875), (63.026885986328125, 2729.79052734375), (64.173507690429688, 3000.704833984375), (68.9957275390625, 3264.527587890625), (71.061088562011719, 3933.611083984375), (72.568275451660156, 2344.767822265625), (73.380233764648438, 3847.135498046875), (73.666236877441406, 2609.164794921875), (77.082656860351562, 2791.752197265625), (88.03997802734375, 13511.4501953125), (95.049751281738281, 21614.857421875), (95.246665954589844, 4677.896484375), (100.73751831054688, 2939.990234375), (102.09184265136719, 44871.8828125), (107.04948425292969, 24499.41015625), (120.05754089355469, 3106.3583984375), (121.06529998779297, 46736.47265625), (122.06040191650391, 12817.583984375), (123.04438018798828, 979273.875), (124.0478515625, 41374.1171875), (130.05058288574219, 4193.60595703125), (135.10502624511719, 3162.543212890625), (140.07090759277344, 3740.422607421875), (147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0293603486424,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC 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atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JPQPWCGQXFYELU-RDBSUJKOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00330536779575,"JPQPWCGQXFYELU-RDBSUJKOSA-N",56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.00095263623599,"IJCSJXHKDZETHW-UHFFFAOYSA-N",48493,"CHEBI:115514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115514",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"AC1O9YJ7","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",0,1,0,6740948,"http://pubchem.ncbi.nlm.nih.gov/compound/6740948","chebi","AC1O9YJ7///ZINC182638///ZINC00182638///ZINC96444208///methyl 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0.00054857990946]",0.00127516632643,"JJSOSKRBXNHEPE-UHFFFAOYSA-N",55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KXQRAPMNPUXYGT-VDTYLAMSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00228668965958,"KXQRAPMNPUXYGT-VDTYLAMSSA-N",166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.52117557633E-3,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00247864012021,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00247864012021,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWNXFCYUJXASDX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00194592753044,"GWNXFCYUJXASDX-UHFFFAOYSA-N",38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0110643944537,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.00785976109442,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TZTBQYUROLBSLN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00675305535012,"TZTBQYUROLBSLN-UHFFFAOYSA-N",119171,{"$nulls":3},"C14H16O4","HMDB29774","http://www.hmdb.ca/metabolites/HMDB29774",null,"InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran",null,119171,{"$nulls":3},"C14H16O4","HMDB29774","http://www.hmdb.ca/metabolites/HMDB29774",null,"InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UXBCAWHJMZPSBQ-HBPHNZTASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0074733290065,"UXBCAWHJMZPSBQ-HBPHNZTASA-N",176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-UHFFFAOYSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000182816164411,"ZGNBLKBZJBJFDG-UHFFFAOYSA-O",153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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2389.922607421875), (61.048633575439453, 4306.87109375), (61.113784790039062, 2541.76513671875), (62.856388092041016, 3018.385498046875), (63.026885986328125, 2729.79052734375), (64.173507690429688, 3000.704833984375), (68.9957275390625, 3264.527587890625), (71.061088562011719, 3933.611083984375), (72.568275451660156, 2344.767822265625), (73.380233764648438, 3847.135498046875), (73.666236877441406, 2609.164794921875), (77.082656860351562, 2791.752197265625), (88.03997802734375, 13511.4501953125), (95.049751281738281, 21614.857421875), (95.246665954589844, 4677.896484375), (100.73751831054688, 2939.990234375), (102.09184265136719, 44871.8828125), (107.04948425292969, 24499.41015625), (120.05754089355469, 3106.3583984375), (121.06529998779297, 46736.47265625), (122.06040191650391, 12817.583984375), (123.04438018798828, 979273.875), (124.0478515625, 41374.1171875), (130.05058288574219, 4193.60595703125), (135.10502624511719, 3162.543212890625), (140.07090759277344, 3740.422607421875), (147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000182816164411,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-SSDOTTSWSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000182816164411,"ZGNBLKBZJBJFDG-SSDOTTSWSA-O",153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.000634806457137,"YFEDJMLMWJSRJJ-UHFFFAOYSA-N",146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.01000262289,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(147.044189453125, 149481.109375), (148.04769897460938, 3910.046142578125), (149.06036376953125, 4576.642578125), (161.04452514648438, 3882.27197265625), (161.0936279296875, 3012.62353515625), (164.07069396972656, 33010.8828125), (165.05487060546875, 1362416.0), (166.05842590332031, 66020.703125), (177.05490112304688, 13430.8701171875), (178.05868530273438, 4731.4892578125), (188.03233337402344, 12861.19921875), (188.32060241699219, 3410.850830078125), (192.06414794921875, 5404.00634765625), (197.89036560058594, 4663.296875), (202.89663696289062, 3743.5537109375), (204.10174560546875, 27342.849609375), (206.08110046386719, 6928.35107421875), (207.10260009765625, 11794.6376953125), (213.5399169921875, 5042.00732421875), (218.04299926757812, 4695.61474609375), (220.38958740234375, 2983.4794921875), (220.90744018554688, 25222.01953125), (224.091796875, 48197.12109375), (224.87823486328125, 5520.34326171875), (232.9150390625, 5003.068359375), (232.93423461914062, 3242.031982421875), (233.88398742675781, 13495.1455078125), (234.03791809082031, 52780.62109375), (234.89094543457031, 4157.54541015625), (238.87564086914062, 3427.737548828125), (238.92097473144531, 3429.2392578125), (239.37950134277344, 4922.84375), (243.86860656738281, 3887.625732421875), (244.03805541992188, 3919.3017578125), (248.0523681640625, 14412.6259765625), (248.38475036621094, 6126.45751953125), (251.87687683105469, 3680.661865234375), (252.87263488769531, 26930.11328125), (264.38009643554688, 2860.967529296875), (265.15182495117188, 3066.395263671875), (266.06369018554688, 139665.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.2340406056E-5,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",1.2340406056E-5,"AIXUQKMMBQJZCU-UHFFFAOYSA-N",2871,{"$nulls":3},"C11H21N3O3","HMDB28959","http://www.hmdb.ca/metabolites/HMDB28959",null,"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N",{"$nulls":6},243.158291532,"Lys-pro","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N",0,1,0,3463861,"http://pubchem.ncbi.nlm.nih.gov/compound/3463861","hmdb","Lys-pro///L-lysyl-L-proline///Lys-Pro hydrochloride///AC1MR7S1///SCHEMBL2123080///AIXUQKMMBQJZCU-UHFFFAOYSA-N///KP///1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid",null,2871,{"$nulls":3},"C11H21N3O3","HMDB28959","http://www.hmdb.ca/metabolites/HMDB28959",null,"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N",{"$nulls":6},243.158291532,"Lys-pro","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N",0,1,0,3463861,"http://pubchem.ncbi.nlm.nih.gov/compound/3463861","hmdb","Lys-pro///L-lysyl-L-proline///Lys-Pro hydrochloride///AC1MR7S1///SCHEMBL2123080///AIXUQKMMBQJZCU-UHFFFAOYSA-N///KP///1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZILGLZUBAGLAQS-HVDMKVIGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000465272512289,"ZILGLZUBAGLAQS-HVDMKVIGSA-N",191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0251955565169,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00454086837098,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BESRALYTNWDJSD-YWJDAEFFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.59409542897E-3,"BESRALYTNWDJSD-YWJDAEFFSA-N",194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTKTUNJJKYTOFF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00859652470747,"OTKTUNJJKYTOFF-UHFFFAOYSA-N",90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JPQPWCGQXFYELU-RDBSUJKOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0032521181751,"JPQPWCGQXFYELU-RDBSUJKOSA-N",56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XSAPVTUEGDPTEC-BTXSVYSASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.60810306961E-4,"XSAPVTUEGDPTEC-BTXSVYSASA-N",143382,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",{"$nulls":5},"CPD-12686",265.131408088,"salinosporamide D","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",0,1,0,16118709,"http://pubchem.ncbi.nlm.nih.gov/compound/16118709","metacyc","salinosporamide D///CHEMBL373150///SCHEMBL6380342",null,143382,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",{"$nulls":5},"CPD-12686",265.131408088,"salinosporamide D","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",0,1,0,16118709,"http://pubchem.ncbi.nlm.nih.gov/compound/16118709","metacyc","salinosporamide D///CHEMBL373150///SCHEMBL6380342",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.25295872832E-3,"YKJYKKNCCRKFSL-UHFFFAOYSA-N",148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUIYGUINKNOCLW-YHYXMXQVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00483885214842,"SUIYGUINKNOCLW-YHYXMXQVSA-N",166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MHCYOELBTPOBIU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.82821058371E-3,"MHCYOELBTPOBIU-UHFFFAOYSA-N",74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-BFHYXJOUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.25295872832E-3,"YKJYKKNCCRKFSL-BFHYXJOUSA-N",148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BESRALYTNWDJSD-WKIVEWPHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.59409542897E-3,"BESRALYTNWDJSD-WKIVEWPHSA-N",194181,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12+,13+/m1/s1","BESRALYTNWDJSD-WKIVEWPHSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12+,13+/m1/s1","BESRALYTNWDJSD-WKIVEWPHSA-N",0,0,0,{"$nulls":5},194181,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12+,13+/m1/s1","BESRALYTNWDJSD-WKIVEWPHSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12+,13+/m1/s1","BESRALYTNWDJSD-WKIVEWPHSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNSLELPGRITQOV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000806585754459,"HNSLELPGRITQOV-UHFFFAOYSA-N",43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PTJGLFIIZFVFJV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000150832165565,"PTJGLFIIZFVFJV-UHFFFAOYSA-N",96594,"CHEBI:93953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93953",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"pyroxamide","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",0,1,0,4996,"http://pubchem.ncbi.nlm.nih.gov/compound/4996","chebi","pyroxamide///382180-17-8///N-Hydroxy-N'-3-pyridinyloctanediamide///NSC-696085///n-hydroxy-n'-(pyridin-3-yl)octanediamide///N1-hydroxy-N8-(pyridin-3-yl)octanediamide///NSC 696085///CHEMBL353581///NSC696085///Pyroxamide,  NSC 696085, NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,96594,"CHEBI:93953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93953",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"pyroxamide","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",0,1,0,4996,"http://pubchem.ncbi.nlm.nih.gov/compound/4996","chebi","pyroxamide///382180-17-8///N-Hydroxy-N'-3-pyridinyloctanediamide///NSC-696085///n-hydroxy-n'-(pyridin-3-yl)octanediamide///N1-hydroxy-N8-(pyridin-3-yl)octanediamide///NSC 696085///CHEMBL353581///NSC696085///Pyroxamide,  NSC 696085, NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJCSJXHKDZETHW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000593912943597,"IJCSJXHKDZETHW-UHFFFAOYSA-N",48493,"CHEBI:115514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115514",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"AC1O9YJ7","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",0,1,0,6740948,"http://pubchem.ncbi.nlm.nih.gov/compound/6740948","chebi","AC1O9YJ7///ZINC182638///ZINC00182638///ZINC96444208///methyl N-[[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methylamino]carbamate",null,48493,"CHEBI:115514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115514",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"AC1O9YJ7","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",0,1,0,6740948,"http://pubchem.ncbi.nlm.nih.gov/compound/6740948","chebi","AC1O9YJ7///ZINC182638///ZINC00182638///ZINC96444208///methyl N-[[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methylamino]carbamate",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JJSOSKRBXNHEPE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000234679726495,"JJSOSKRBXNHEPE-UHFFFAOYSA-N",55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00856629525062,"JSIQVRIXMINMTA-ZDLURKLDSA-N",57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KXQRAPMNPUXYGT-VDTYLAMSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00485459010358,"KXQRAPMNPUXYGT-VDTYLAMSSA-N",166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00856629525062,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00695873232225,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00695873232225,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWNXFCYUJXASDX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00732338928886,"GWNXFCYUJXASDX-UHFFFAOYSA-N",38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FBUPUTUNMNFNGW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00814364019447,"FBUPUTUNMNFNGW-UHFFFAOYSA-N",27249,"CHEBI:111338","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111338",null,"C10H12N6O2",{"$nulls":3},"InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",{"$nulls":6},248.102173624,"AC1LISC3","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",0,1,0,937175,"http://pubchem.ncbi.nlm.nih.gov/compound/937175","chebi","AC1LISC3///Oprea1_850104///HMS2762I13///MCULE-3120384321///5-[(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol",null,27249,"CHEBI:111338","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111338",null,"C10H12N6O2",{"$nulls":3},"InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",{"$nulls":6},248.102173624,"AC1LISC3","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",0,1,0,937175,"http://pubchem.ncbi.nlm.nih.gov/compound/937175","chebi","AC1LISC3///Oprea1_850104///HMS2762I13///MCULE-3120384321///5-[(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KSRUIGADACUQJD-ZYHUDNBSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00617603991572,"KSRUIGADACUQJD-ZYHUDNBSSA-N",195726,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","KSRUIGADACUQJD-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",0,0,0,{"$nulls":5},195726,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","KSRUIGADACUQJD-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PIKQVDHHJWKTME-RLFNYLBTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00422950554925,"PIKQVDHHJWKTME-RLFNYLBTSA-N",173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00908500947569,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00480618012838,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVQIELYQOZIVPK-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0144137393542,"JVQIELYQOZIVPK-GQCTYLIASA-N",58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00408324895081,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WMCPLZDBHVOXCJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0287952274256,"WMCPLZDBHVOXCJ-UHFFFAOYSA-N",135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TZTBQYUROLBSLN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.23042052051E-3,"TZTBQYUROLBSLN-UHFFFAOYSA-N",119171,{"$nulls":3},"C14H16O4","HMDB29774","http://www.hmdb.ca/metabolites/HMDB29774",null,"InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran",null,119171,{"$nulls":3},"C14H16O4","HMDB29774","http://www.hmdb.ca/metabolites/HMDB29774",null,"InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3","TZTBQYUROLBSLN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UXBCAWHJMZPSBQ-HBPHNZTASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00832598323034,"UXBCAWHJMZPSBQ-HBPHNZTASA-N",176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNRKTRKCMAQCAK-SBIWHPGTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0264694275935,"QNRKTRKCMAQCAK-SBIWHPGTSA-N",101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OZSZLZKKHASNLY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0048955364468,"OZSZLZKKHASNLY-UHFFFAOYSA-N",172037,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172037,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SZWQQHOTONBGOP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.31427994509E-3,"SZWQQHOTONBGOP-UHFFFAOYSA-N",117801,"CHEBI:103845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:103845",null,"C17H14NO+",{"$nulls":3},"InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N",{"$nulls":6},248.106990488,"1-Phenacylquinolinium","InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N","InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N",0,1,1,201572,"http://pubchem.ncbi.nlm.nih.gov/compound/201572","chebi","1-Phenacylquinolinium///AC1L46PS///SCHEMBL1128535///CHEMBL1621604///STOCK1S-57980///ZINC1668290///1-(2-oxo-2-phenylethyl)quinolinium///STL059127///ZINC01668290///AKOS001483164///MCULE-7254259219///1-phenyl-2-quinolin-1-ium-1-ylethanone///NCGC00246275-01",null,117801,"CHEBI:103845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:103845",null,"C17H14NO+",{"$nulls":3},"InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N",{"$nulls":6},248.106990488,"1-Phenacylquinolinium","InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N","InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1","SZWQQHOTONBGOP-UHFFFAOYSA-N",0,1,1,201572,"http://pubchem.ncbi.nlm.nih.gov/compound/201572","chebi","1-Phenacylquinolinium///AC1L46PS///SCHEMBL1128535///CHEMBL1621604///STOCK1S-57980///ZINC1668290///1-(2-oxo-2-phenylethyl)quinolinium///STL059127///ZINC01668290///AKOS001483164///MCULE-7254259219///1-phenyl-2-quinolin-1-ium-1-ylethanone///NCGC00246275-01",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-UHFFFAOYSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.30632392689e-05,"ZGNBLKBZJBJFDG-UHFFFAOYSA-O",153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.30632392689e-05,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-SSDOTTSWSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.30632392689e-05,"ZGNBLKBZJBJFDG-SSDOTTSWSA-O",153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ATRRQBZUOKATSJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145974921904,"ATRRQBZUOKATSJ-UHFFFAOYSA-N",5575,"CHEBI:121194","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121194",null,"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"AC1MBPVG","InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N",0,1,0,2729423,"http://pubchem.ncbi.nlm.nih.gov/compound/2729423","chebi","AC1MBPVG///Enamine_001625///N'-(2-propoxyphenyl)but-2-enediamide///N1-(2-propoxyphenyl)but-2-enediamide///MCULE-6739147402",null,5575,"CHEBI:121194","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121194",null,"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"AC1MBPVG","InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)","ATRRQBZUOKATSJ-UHFFFAOYSA-N",0,1,0,2729423,"http://pubchem.ncbi.nlm.nih.gov/compound/2729423","chebi","AC1MBPVG///Enamine_001625///N'-(2-propoxyphenyl)but-2-enediamide///N1-(2-propoxyphenyl)but-2-enediamide///MCULE-6739147402",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VADOSKJWFKUPQF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000544332021445,"VADOSKJWFKUPQF-UHFFFAOYSA-N",125710,{"$nulls":3},"C13H16N2O3","HMDB60069","http://www.hmdb.ca/metabolites/HMDB60069",null,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",0,1,0,85950298,"http://pubchem.ncbi.nlm.nih.gov/compound/85950298","hmdb","1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone",null,125710,{"$nulls":3},"C13H16N2O3","HMDB60069","http://www.hmdb.ca/metabolites/HMDB60069",null,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",0,1,0,85950298,"http://pubchem.ncbi.nlm.nih.gov/compound/85950298","hmdb","1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMYMRCXOJJZYKE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0226126411962,"OMYMRCXOJJZYKE-UHFFFAOYSA-N",88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSMFXCDUJJPFBJ-UWJYBYFXSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000780235788329,"SSMFXCDUJJPFBJ-UWJYBYFXSA-N",168866,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1","SSMFXCDUJJPFBJ-UWJYBYFXSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1","SSMFXCDUJJPFBJ-UWJYBYFXSA-N",0,0,0,{"$nulls":5},168866,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1","SSMFXCDUJJPFBJ-UWJYBYFXSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1","SSMFXCDUJJPFBJ-UWJYBYFXSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFEDJMLMWJSRJJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.85354807622E-3,"YFEDJMLMWJSRJJ-UHFFFAOYSA-N",146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNEAVHQAQROOMN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00593083483531,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSMFXCDUJJPFBJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000780235788329,"SSMFXCDUJJPFBJ-UHFFFAOYSA-N",169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.3839204,27824948,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 45088.72265625), (59.191066741943359, 17890.201171875), (60.045383453369141, 1453335.25), (60.965015411376953, 16179.462890625), (64.880996704101562, 16751.662109375), (65.039649963378906, 36725.76171875), (88.039817810058594, 41477.55078125), (91.054855346679688, 269585.1875), (91.820968627929688, 16539.755859375), (93.070487976074219, 82517.8203125), (94.957588195800781, 25734.091796875), (95.049827575683594, 1045557.5625), (102.09197998046875, 29384.50390625), (107.04956817626953, 44215.30078125), (119.04959869384766, 1089440.5), (120.05292510986328, 45240.5546875), (121.06513214111328, 301939.90625), (122.06058502197266, 194832.75), (123.04444122314453, 7129078.0), (124.04781341552734, 242136.546875), (136.72337341308594, 20264.66015625), (147.04428100585938, 9240321.0), (148.04771423339844, 556031.6875), (164.07061767578125, 19800.375), (165.05496215820312, 2466052.5), (165.71478271484375, 21442.9609375), (166.058349609375, 118923.40625), (175.06341552734375, 29903.8671875), (177.1422119140625, 18897.75390625), (178.81301879882812, 24431.662109375), (202.08692932128906, 20797.244140625), (204.102294921875, 4447773.0), (205.10562133789062, 260645.25), (224.09228515625, 42477.9609375), (266.06341552734375, 94561.1171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.57999602547e-06,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0466097341205,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00451707087768,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BESRALYTNWDJSD-YWJDAEFFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000865157513354,"BESRALYTNWDJSD-YWJDAEFFSA-N",194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTKTUNJJKYTOFF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00084464101542,"OTKTUNJJKYTOFF-UHFFFAOYSA-N",90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00394411732503,"YKJYKKNCCRKFSL-UHFFFAOYSA-N",148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-BFHYXJOUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00394411732503,"YKJYKKNCCRKFSL-BFHYXJOUSA-N",148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,96594,"CHEBI:93953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93953",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"pyroxamide","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",0,1,0,4996,"http://pubchem.ncbi.nlm.nih.gov/compound/4996","chebi","pyroxamide///382180-17-8///N-Hydroxy-N'-3-pyridinyloctanediamide///NSC-696085///n-hydroxy-n'-(pyridin-3-yl)octanediamide///N1-hydroxy-N8-(pyridin-3-yl)octanediamide///NSC 696085///CHEMBL353581///NSC696085///Pyroxamide,  NSC 696085, NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.2659680463E-3,"JSIQVRIXMINMTA-ZDLURKLDSA-N",57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.2659680463E-3,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00204790809131,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00204790809131,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWNXFCYUJXASDX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00169538779713,"GWNXFCYUJXASDX-UHFFFAOYSA-N",38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00824601227703,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00670049507608,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVQIELYQOZIVPK-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0169427199872,"JVQIELYQOZIVPK-GQCTYLIASA-N",58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00596018254272,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WMCPLZDBHVOXCJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0578049830115,"WMCPLZDBHVOXCJ-UHFFFAOYSA-N",135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.0762897867274,"TTYOHMFLCXENHR-GQCTYLIASA-N",117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, 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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNRKTRKCMAQCAK-SBIWHPGTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0668112593404,"QNRKTRKCMAQCAK-SBIWHPGTSA-N",101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.94139385339e-05,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMYMRCXOJJZYKE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0261604186197,"OMYMRCXOJJZYKE-UHFFFAOYSA-N",88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFEDJMLMWJSRJJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000725082983174,"YFEDJMLMWJSRJJ-UHFFFAOYSA-N",146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNEAVHQAQROOMN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00885412042347,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5561666,29123042,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039405822753906, 22290.169921875), (56.39813232421875, 12272.9140625), (58.423263549804688, 15358.517578125), (59.061298370361328, 16983.15234375), (60.045383453369141, 1496326.5), (60.147624969482422, 13867.099609375), (61.048595428466797, 14452.39453125), (64.141510009765625, 13477.0458984375), (66.043701171875, 14614.8955078125), (71.061134338378906, 105931.640625), (72.064544677734375, 23760.333984375), (76.925857543945312, 15811.330078125), (77.039505004882812, 20974.28515625), (82.878730773925781, 15309.5966796875), (88.039909362792969, 72599.703125), (89.039321899414062, 18129.06640625), (91.05474853515625, 73590.515625), (93.070632934570312, 33849.28515625), (95.049781799316406, 1136416.625), (99.044471740722656, 22758.544921875), (102.09171295166016, 68306.96875), (103.05491638183594, 31899.453125), (107.04967498779297, 74607.0234375), (110.06083679199219, 15081.732421875), (117.03398132324219, 101388.828125), (119.04953765869141, 85145.8984375), (121.06527709960938, 208092.96875), (122.06053161621094, 193280.125), (123.04444885253906, 7816794.5), (124.04785919189453, 362514.0), (143.00209045410156, 17115.8359375), (145.02876281738281, 309769.875), (146.03129577636719, 18994.8046875), (147.04428100585938, 562978.375), (148.04768371582031, 20172.9765625), (149.06085205078125, 39074.94140625), (164.07098388671875, 62485.75390625), (165.05494689941406, 2629875.5), (166.05955505371094, 141069.625), (177.05511474609375, 284604.1875), (178.05902099609375, 38540.56640625), (204.10275268554688, 23826.986328125), (206.08082580566406, 23202.712890625), (207.10289001464844, 21672.0625), (224.0926513671875, 31601.4765625), (234.03825378417969, 25449.751953125), (247.41281127929688, 17493.810546875), (265.1546630859375, 24965.185546875), (266.06350708007812, 92045.0859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.13326569242e-05,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-RDBSUJKOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.05702438309E-3,"YKJYKKNCCRKFSL-RDBSUJKOSA-N",148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZILGLZUBAGLAQS-HVDMKVIGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000574040600078,"ZILGLZUBAGLAQS-HVDMKVIGSA-N",191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},191143,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372553949106,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.58650558603E-3,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTKTUNJJKYTOFF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00348685475228,"OTKTUNJJKYTOFF-UHFFFAOYSA-N",90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 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0.00054857990946]",4.05702438309E-3,"YKJYKKNCCRKFSL-UHFFFAOYSA-N",148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUIYGUINKNOCLW-YHYXMXQVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0055405084424,"SUIYGUINKNOCLW-YHYXMXQVSA-N",166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,96594,"CHEBI:93953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93953",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"pyroxamide","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",0,1,0,4996,"http://pubchem.ncbi.nlm.nih.gov/compound/4996","chebi","pyroxamide///382180-17-8///N-Hydroxy-N'-3-pyridinyloctanediamide///NSC-696085///n-hydroxy-n'-(pyridin-3-yl)octanediamide///N1-hydroxy-N8-(pyridin-3-yl)octanediamide///NSC 696085///CHEMBL353581///NSC696085///Pyroxamide,  NSC 696085, NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00311257487879,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00358263773595,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00815334945837,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00574799726221,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVQIELYQOZIVPK-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0153675785349,"JVQIELYQOZIVPK-GQCTYLIASA-N",58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00475274060786,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.0604915429789,"TTYOHMFLCXENHR-GQCTYLIASA-N",117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNRKTRKCMAQCAK-SBIWHPGTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0436444020709,"QNRKTRKCMAQCAK-SBIWHPGTSA-N",101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.75055122627E-4,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMYMRCXOJJZYKE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023678208046,"OMYMRCXOJJZYKE-UHFFFAOYSA-N",88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFEDJMLMWJSRJJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0014508562195,"YFEDJMLMWJSRJJ-UHFFFAOYSA-N",146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNEAVHQAQROOMN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.37494992666E-3,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSMFXCDUJJPFBJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00085942247736,"SSMFXCDUJJPFBJ-UHFFFAOYSA-N",169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5243732,6991704,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.556541442871094, 4689.57177734375), (51.822006225585938, 4264.4521484375), (51.945365905761719, 4642.73095703125), (53.039478302001953, 12387.41796875), (55.481449127197266, 4971.44580078125), (59.061031341552734, 7411.50244140625), (60.045356750488281, 377679.71875), (72.081474304199219, 8164.3251953125), (74.994720458984375, 4611.61181640625), (77.039779663085938, 5761.50830078125), (82.823150634765625, 4902.32373046875), (88.039848327636719, 11766.5888671875), (91.05487060546875, 36140.6875), (93.070503234863281, 13260.9482421875), (95.049766540527344, 320530.34375), (96.053115844726562, 7267.8642578125), (102.09189605712891, 25175.6328125), (102.1875, 5411.60888671875), (103.05471038818359, 12769.8681640625), (107.04965972900391, 21358.0), (112.41613006591797, 5107.6201171875), (117.03414916992188, 12490.6953125), (119.04950714111328, 78715.1484375), (120.08078002929688, 8641.947265625), (121.06508636474609, 79239.6171875), (122.0604248046875, 48801.31640625), (122.06802368164062, 6122.86474609375), (123.04440307617188, 2001041.625), (124.04774475097656, 78997.28125), (144.39569091796875, 5878.5693359375), (145.02877807617188, 66094.8515625), (146.05984497070312, 7268.587890625), (147.04423522949219, 715040.3125), (148.04776000976562, 35259.75390625), (149.05952453613281, 6537.53125), (154.25413513183594, 5850.9482421875), (160.03746032714844, 10184.5244140625), (164.07102966308594, 21624.25390625), (165.05488586425781, 626781.5), (166.05831909179688, 41183.2890625), (177.05479431152344, 58324.53125), (178.05839538574219, 6824.7265625), (188.03269958496094, 8956.529296875), (204.10224914550781, 281515.3125), (205.10516357421875, 13768.501953125), (212.91114807128906, 6984.380859375), (224.09236145019531, 23750.46875), (234.03677368164062, 53175.796875), (248.05213928222656, 9595.6015625), (266.06381225585938, 168243.265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.5222999116E-4,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0199339107232,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00337547784653,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BESRALYTNWDJSD-YWJDAEFFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.29418617221E-3,"BESRALYTNWDJSD-YWJDAEFFSA-N",194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},194202,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3","BESRALYTNWDJSD-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1","BESRALYTNWDJSD-YWJDAEFFSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTKTUNJJKYTOFF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0141818658555,"OTKTUNJJKYTOFF-UHFFFAOYSA-N",90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(2R-(2.alpha.,3.alpha.,4.beta.))-",null,148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUIYGUINKNOCLW-YHYXMXQVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106363248775,"SUIYGUINKNOCLW-YHYXMXQVSA-N",166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-BFHYXJOUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.75869198859E-3,"YKJYKKNCCRKFSL-BFHYXJOUSA-N",148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 0020705///(+)-Anisomycin///Prestwick_720///AI3-50846///AmbotzLS-1010///AC1Q5WYH///Prestwick0_000412///Prestwick1_000412///Prestwick2_000412///NCIMech_000436///AC1L1LU2///SCHEMBL59587///SPBio_002303///CHEMBL583157///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///HMS1569C06///HMS3402H18///ZINC402718///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///CCG-35934///CCG-36487///SMP1_000023///HE005951///HE167898///LS-20227///NCI60_001006///BRD-K82261406-001-01-2///S7409,22862-76-6///(2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///[(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,96594,"CHEBI:93953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93953",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"pyroxamide","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)","PTJGLFIIZFVFJV-UHFFFAOYSA-N",0,1,0,4996,"http://pubchem.ncbi.nlm.nih.gov/compound/4996","chebi","pyroxamide///382180-17-8///N-Hydroxy-N'-3-pyridinyloctanediamide///NSC-696085///n-hydroxy-n'-(pyridin-3-yl)octanediamide///N1-hydroxy-N8-(pyridin-3-yl)octanediamide///NSC 696085///CHEMBL353581///NSC696085///Pyroxamide,  NSC 696085, NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IJCSJXHKDZETHW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000199572083604,"IJCSJXHKDZETHW-UHFFFAOYSA-N",48493,"CHEBI:115514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115514",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"AC1O9YJ7","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",0,1,0,6740948,"http://pubchem.ncbi.nlm.nih.gov/compound/6740948","chebi","AC1O9YJ7///ZINC182638///ZINC00182638///ZINC96444208///methyl N-[[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methylamino]carbamate",null,48493,"CHEBI:115514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115514",null,"C13H19N3O3",{"$nulls":3},"InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",{"$nulls":6},265.142641468,"AC1O9YJ7","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)","IJCSJXHKDZETHW-UHFFFAOYSA-N",0,1,0,6740948,"http://pubchem.ncbi.nlm.nih.gov/compound/6740948","chebi","AC1O9YJ7///ZINC182638///ZINC00182638///ZINC96444208///methyl N-[[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methylamino]carbamate",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JJSOSKRBXNHEPE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000758602117069,"JJSOSKRBXNHEPE-UHFFFAOYSA-N",55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00959767016289,"JSIQVRIXMINMTA-ZDLURKLDSA-N",57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KXQRAPMNPUXYGT-VDTYLAMSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00911542304834,"KXQRAPMNPUXYGT-VDTYLAMSSA-N",166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00959767016289,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010188355984,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010188355984,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWNXFCYUJXASDX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00985454403403,"GWNXFCYUJXASDX-UHFFFAOYSA-N",38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FBUPUTUNMNFNGW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0190635868157,"FBUPUTUNMNFNGW-UHFFFAOYSA-N",27249,"CHEBI:111338","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111338",null,"C10H12N6O2",{"$nulls":3},"InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",{"$nulls":6},248.102173624,"AC1LISC3","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",0,1,0,937175,"http://pubchem.ncbi.nlm.nih.gov/compound/937175","chebi","AC1LISC3///Oprea1_850104///HMS2762I13///MCULE-3120384321///5-[(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol",null,27249,"CHEBI:111338","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111338",null,"C10H12N6O2",{"$nulls":3},"InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",{"$nulls":6},248.102173624,"AC1LISC3","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N","InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)","FBUPUTUNMNFNGW-UHFFFAOYSA-N",0,1,0,937175,"http://pubchem.ncbi.nlm.nih.gov/compound/937175","chebi","AC1LISC3///Oprea1_850104///HMS2762I13///MCULE-3120384321///5-[(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KSRUIGADACUQJD-ZYHUDNBSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00251928497863,"KSRUIGADACUQJD-ZYHUDNBSSA-N",195726,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","KSRUIGADACUQJD-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",0,0,0,{"$nulls":5},195726,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","KSRUIGADACUQJD-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1","KSRUIGADACUQJD-ZYHUDNBSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PIKQVDHHJWKTME-RLFNYLBTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0029487267485,"PIKQVDHHJWKTME-RLFNYLBTSA-N",173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00817775447545,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00372287124187,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVQIELYQOZIVPK-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00984864719483,"JVQIELYQOZIVPK-GQCTYLIASA-N",58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00568684036253,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WMCPLZDBHVOXCJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0197803634836,"WMCPLZDBHVOXCJ-UHFFFAOYSA-N",135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TTYOHMFLCXENHR-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0603009999788,"TTYOHMFLCXENHR-GQCTYLIASA-N",117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNRKTRKCMAQCAK-SBIWHPGTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0310074488007,"QNRKTRKCMAQCAK-SBIWHPGTSA-N",101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OZSZLZKKHASNLY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0110180261542,"OZSZLZKKHASNLY-UHFFFAOYSA-N",172037,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172037,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3","OZSZLZKKHASNLY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-UHFFFAOYSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.50777061427e-05,"ZGNBLKBZJBJFDG-UHFFFAOYSA-O",153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,153683,"CHEBI:73028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73028","An O-acylcarnitine having malonyl as the acyl substituent.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070093","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070093",null,248.112863716,"3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O",0,1,1,71464476,"http://pubchem.ncbi.nlm.nih.gov/compound/71464476","chebi///lipidmaps","3-Carboxylato-2-(carboxyacetyloxy)-N,N,N-trimethyl-1-propaneaminium",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.50777061427e-05,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-SSDOTTSWSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.50777061427e-05,"ZGNBLKBZJBJFDG-SSDOTTSWSA-O",153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VADOSKJWFKUPQF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000870455728822,"VADOSKJWFKUPQF-UHFFFAOYSA-N",125710,{"$nulls":3},"C13H16N2O3","HMDB60069","http://www.hmdb.ca/metabolites/HMDB60069",null,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",0,1,0,85950298,"http://pubchem.ncbi.nlm.nih.gov/compound/85950298","hmdb","1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone",null,125710,{"$nulls":3},"C13H16N2O3","HMDB60069","http://www.hmdb.ca/metabolites/HMDB60069",null,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3","VADOSKJWFKUPQF-UHFFFAOYSA-N",0,1,0,85950298,"http://pubchem.ncbi.nlm.nih.gov/compound/85950298","hmdb","1-(3a-Hydroxy-5-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1-yl)ethanone",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMYMRCXOJJZYKE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0169703733009,"OMYMRCXOJJZYKE-UHFFFAOYSA-N",88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,88515,"CHEBI:2198","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2198","A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.","C13H16N2O3","HMDB04081","http://www.hmdb.ca/metabolites/HMDB04081",null,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",null,"C05643","http://www.genome.jp/dbget-bin/www_bget?C05643",null,null,"CPD-12014",248.116092372,"6-HYDROXYMELATONIN","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)","OMYMRCXOJJZYKE-UHFFFAOYSA-N",0,1,0,1864,"http://pubchem.ncbi.nlm.nih.gov/compound/1864","gnps///chebi///metacyc///hmdb","6-HYDROXYMELATONIN///2208-41-5///3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole///Lopac-H-0627///N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide///CCRIS 3473///CHEBI:2198///BRN 0483231///ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-///Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-///N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide///Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-///Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-///6-OH-melatonin///6-Hydroxymelatonine///6-hydroxy melatonin///Melatonin,6-Hydroxy///melatonin, 6-Hydroxy///Melatonin, 6-hydroxy-///AC1L1CEL///6-OH-MLT///Lopac0_000612///MLS000860057///H0627_SIGMA///SCHEMBL674970///SCHEMBL674971///CHEMBL127421///GTPL1347///UNII-TV437T5077///BDBM82509///CTK8F7147///HMDB04081///ZINC57344///OMYMRCXOJJZYKE-UHFFFAOYSA-N///HMS2231I10///HMS3261L06///HMS3370G03///Tox21_500612///MFCD00037971///PDSP1_001787///PDSP1_001812///PDSP2_001770///PDSP2_001795///ZINC00057344///AKOS022663797///6-Hydroxy-N-acetyl-5-methoxytryptamine///CCG-204701///LP00612///LS-9709///TV437T5077",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFEDJMLMWJSRJJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00681101187311,"YFEDJMLMWJSRJJ-UHFFFAOYSA-N",146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,146831,{"$nulls":3},"C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"indorenate","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3","YFEDJMLMWJSRJJ-UHFFFAOYSA-N",0,1,0,71987,"http://pubchem.ncbi.nlm.nih.gov/compound/71987","wikidata","indorenate///Indorenatum [INN-Latin]///Indorenato [INN-Spanish]///73758-06-2///1H-Indole-3-acetic acid, alpha-(aminomethyl)-5-methoxy-, methyl ester///NCGC00161405-01///Indorenato///Indorenatum///Indorenate [INN]///AC1Q5YRW///AC1L2H77///CHEMBL414636///SCHEMBL10080621///AR-1J2392///PDSP1_000011///PDSP1_001501///PDSP2_000011///PDSP2_001485///NCGC00161405-02///DR000650///HE384476///LS-183379///LS-187168///methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate///Methyl ( -)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl ( -)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxy-3-indolylacetat///Methyl (+-)-alpha-(aminomethyl)-5-methoxyindol-3-acetat///(R)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester///(S)-alpha-(Aminomethyl)-5-methoxy-1H-indole-3-acetic acid methyl ester",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNEAVHQAQROOMN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00666355504261,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSMFXCDUJJPFBJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00253590262598,"SSMFXCDUJJPFBJ-UHFFFAOYSA-N",169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},169411,null,null,"No description","C13H16N2O3",{"$nulls":3},"InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"Untitled","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3","SSMFXCDUJJPFBJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.389203,17183012,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.193275451660156, 11823.3818359375), (53.364044189453125, 11851.751953125), (53.536685943603516, 11757.697265625), (59.061283111572266, 26755.86328125), (60.045356750488281, 1165105.375), (69.85009765625, 14423.0869140625), (71.0614013671875, 16262.5361328125), (78.844245910644531, 13756.857421875), (84.567054748535156, 13337.1064453125), (88.040237426757812, 20785.23046875), (91.055107116699219, 22423.71875), (95.049690246582031, 33329.2109375), (102.09196472167969, 135460.671875), (104.14127349853516, 20151.322265625), (107.04969024658203, 63808.59765625), (107.44332122802734, 14607.048828125), (119.04922485351562, 20885.05859375), (121.06519317626953, 254208.21875), (122.06026458740234, 59938.01953125), (123.04443359375, 3023542.0), (124.04770660400391, 97545.46875), (124.34597015380859, 16585.970703125), (130.05027770996094, 18900.642578125), (147.04428100585938, 2907688.0), (147.59945678710938, 18072.806640625), (148.04791259765625, 102101.34375), (164.07081604003906, 78128.59375), (165.05497741699219, 3876724.25), (166.05844116210938, 172180.6875), (204.10227966308594, 6735004.5), (205.10548400878906, 354363.53125), (206.08172607421875, 33609.5390625), (207.11599731445312, 21198.12890625), (211.40669250488281, 14160.208984375), (224.09193420410156, 132047.84375), (233.11451721191406, 20698.4921875), (238.09159851074219, 54731.17578125), (245.10662841796875, 15962.943359375), (252.87274169921875, 29856.744140625), (266.11270141601562, 14784.23828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.4961520522e-06,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0213016279815,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.20859835074E-3,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OTKTUNJJKYTOFF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00840998989471,"OTKTUNJJKYTOFF-UHFFFAOYSA-N",90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,90113,"CHEBI:83451","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83451","A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Acetochlor OA","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","OTKTUNJJKYTOFF-UHFFFAOYSA-N",0,1,0,15842091,"http://pubchem.ncbi.nlm.nih.gov/compound/15842091","chebi","Acetochlor OA///Acetochlor oxanilic acid///UNII-WG499WTE12///194992-44-4///N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid///[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid///Acetochlor oxa///34144_RIEDEL///WG499WTE12///34144_FLUKA///CHEBI:83451///CTK4E1669///ZINC34751486///OR238105///[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid///Acetic acid, ((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)oxo-///Acetic acid,2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-///Acetic acid, 2-((ethoxymethyl)(2-ethyl-6-methylphenyl)amino)-2-oxo-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JPQPWCGQXFYELU-RDBSUJKOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00412101912603,"JPQPWCGQXFYELU-RDBSUJKOSA-N",56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,56676,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"CHEMBL358188","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3","JPQPWCGQXFYELU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","JPQPWCGQXFYELU-RDBSUJKOSA-N",0,1,0,44362031,"http://pubchem.ncbi.nlm.nih.gov/compound/44362031","enzo","CHEMBL358188///CCG-208153",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKJYKKNCCRKFSL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00412285337958,"YKJYKKNCCRKFSL-UHFFFAOYSA-N",148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,148060,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"GNF-Pf-4325","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N",0,1,0,2199,"http://pubchem.ncbi.nlm.nih.gov/compound/2199","gnps","GNF-Pf-4325///4-hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat///(-)-Anisomycin///[4-Hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///22862-76-6///Upjohn 204t3///NSC 76712///MLS002702945///6185-RBK-10///AC1Q60ME///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///AC1L1D59///CHEMBL598263///SCHEMBL2270193///(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine///3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-///ANISOMYCIN 0.1%, Anisomycin///YKJYKKNCCRKFSL-UHFFFAOYSA-N///AR-1G2613///NCGC00017330-02///NCGC00142513-01///HE202481///SMR001550007///FT-0622405///2-[p-Methoxybenzyl]-3,4- pyrrolidinediol 3-acetate///4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///1,4,5-Trideoxy-1,4-imino-5-(4-methoxyphenyl)-d-xylo-pentitol 3-acetate///3,4-PYRROLIDINEDIOL, 2-[(4-METHOXYPHENYL)METHYL]-, 3-ACETATE///D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2.alpha.,3.alpha.,4.beta.))-",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SUIYGUINKNOCLW-YHYXMXQVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.013606110487,"SUIYGUINKNOCLW-YHYXMXQVSA-N",166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},166463,null,null,"No description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3","SUIYGUINKNOCLW-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-6-7-8-11(17)12-13(18)10(5-2)15(9(3)16)14(12)19/h5,18H,4,6-8H2,1-3H3/b10-5-","SUIYGUINKNOCLW-YHYXMXQVSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,74124,"CHEBI:83450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83450","An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",{"$nulls":6},265.131408088,"Alachlor OA","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)","MHCYOELBTPOBIU-UHFFFAOYSA-N",0,1,0,14924483,"http://pubchem.ncbi.nlm.nih.gov/compound/14924483","chebi","Alachlor OA///alachlor oxanilic acid///171262-17-2///N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid///[(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid///ALACHLOR OA, PESTANAL///34146_RIEDEL///34146_FLUKA///CHEBI:83450///CTK0E4698///ZINC34410385///AK260136///OR230492///[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid///Acetic acid, [(2,6-diethylphenyl)(methoxymethyl)amino]oxo-///2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxoacetic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNSLELPGRITQOV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000172845875593,"HNSLELPGRITQOV-UHFFFAOYSA-N",43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JJSOSKRBXNHEPE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00696696086075,"JJSOSKRBXNHEPE-UHFFFAOYSA-N",55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,55247,"CHEBI:125242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125242",null,"C13H16N2OS",{"$nulls":3},"InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",{"$nulls":6},248.098334132,"F0014-0057","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N","InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)","JJSOSKRBXNHEPE-UHFFFAOYSA-N",0,1,0,3290072,"http://pubchem.ncbi.nlm.nih.gov/compound/3290072","chebi","F0014-0057///2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide///AC1MMQIK///IFLab1_000065///HMS1412C21///ZINC5815170///ZINC05815170///AKOS002958153///AKOS024574007///ALB-H00685510///MCULE-4127691650///IDI1_008284///KB-108750///BRD-K68866125-001-01-6///(E)-N-(6-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide///377061-87-5",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0315865830167,"JSIQVRIXMINMTA-ZDLURKLDSA-N",57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,57257,"CHEBI:73510","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73510","A dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KXQRAPMNPUXYGT-VDTYLAMSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0316450626714,"KXQRAPMNPUXYGT-VDTYLAMSSA-N",166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0315865830167,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0347027822194,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0347027822194,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00891766479864,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00398700716626,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVQIELYQOZIVPK-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103605504087,"JVQIELYQOZIVPK-GQCTYLIASA-N",58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00661860085359,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VJCNEDVMYQCMBK-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000986557980507,"VJCNEDVMYQCMBK-UHFFFAOYSA-N",127980,{"$nulls":3},"C14H16O4","HMDB29575","http://www.hmdb.ca/metabolites/HMDB29575",null,"InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one","InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N",0,1,0,575067,"http://pubchem.ncbi.nlm.nih.gov/compound/575067","hmdb","5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one///AC1LB29G///SCHEMBL9016220///CTK6J3732///VJCNEDVMYQCMBK-UHFFFAOYSA-N///3-hydroxy-4-methoxy-2-phenethyl-2,3-dihydropyran-6-one///5-Hydroxy-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one///2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-///(+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one",null,127980,{"$nulls":3},"C14H16O4","HMDB29575","http://www.hmdb.ca/metabolites/HMDB29575",null,"InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one","InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3","VJCNEDVMYQCMBK-UHFFFAOYSA-N",0,1,0,575067,"http://pubchem.ncbi.nlm.nih.gov/compound/575067","hmdb","5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one///AC1LB29G///SCHEMBL9016220///CTK6J3732///VJCNEDVMYQCMBK-UHFFFAOYSA-N///3-hydroxy-4-methoxy-2-phenethyl-2,3-dihydropyran-6-one///5-Hydroxy-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one///2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-///(+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.0614492405327,"TTYOHMFLCXENHR-GQCTYLIASA-N",117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl 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(2E)-///100884-13-7",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UXBCAWHJMZPSBQ-HBPHNZTASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00543828782515,"UXBCAWHJMZPSBQ-HBPHNZTASA-N",176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},176007,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)","UXBCAWHJMZPSBQ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+","UXBCAWHJMZPSBQ-HBPHNZTASA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNRKTRKCMAQCAK-SBIWHPGTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0421295990219,"QNRKTRKCMAQCAK-SBIWHPGTSA-N",101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",1.07229134266E-5,"HZMWWKXPSYSLQD-UHFFFAOYSA-N",46178,"CHEBI:114255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114255",null,"C15H12N4",{"$nulls":3},"InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N",{"$nulls":6},248.106196384,"2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl","InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N","InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N",0,1,0,831970,"http://pubchem.ncbi.nlm.nih.gov/compound/831970","chebi","2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl///505078-86-4///BAS 03422675///AC1LH4AP///MLS000688755///CHEMBL1413222///SCHEMBL14665614///CTK6B2651///ZINC5027646///ZINC05027646///AKOS001669608///AKOS002681080///MCULE-6657968182///AK512564///SMR000284637///EU-0047081///2'-Methyl-1H,1'H-2,5'-bibenzo[d]imidazole///6-(1H-benzimidazol-2-yl)-2-methyl-1H-benzimidazole",null,46178,"CHEBI:114255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114255",null,"C15H12N4",{"$nulls":3},"InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N",{"$nulls":6},248.106196384,"2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl","InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N","InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)","HZMWWKXPSYSLQD-UHFFFAOYSA-N",0,1,0,831970,"http://pubchem.ncbi.nlm.nih.gov/compound/831970","chebi","2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl///505078-86-4///BAS 03422675///AC1LH4AP///MLS000688755///CHEMBL1413222///SCHEMBL14665614///CTK6B2651///ZINC5027646///ZINC05027646///AKOS001669608///AKOS002681080///MCULE-6657968182///AK512564///SMR000284637///EU-0047081///2'-Methyl-1H,1'H-2,5'-bibenzo[d]imidazole///6-(1H-benzimidazol-2-yl)-2-methyl-1H-benzimidazole",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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(95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-ZETCQYMHSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000163818069724,"ZGNBLKBZJBJFDG-ZETCQYMHSA-O",153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153682,"CHEBI:86047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86047","An O-acyl-D-carnitine in which the acyl group specified is malonyl.","C10H18NO6+","HMDB02095","http://www.hmdb.ca/metabolites/HMDB02095",null,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",{"$nulls":3},"LMFA07070080","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070080",null,248.112863716,"Malonylcarnitine///O-malonyl-D-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m0/s1","ZGNBLKBZJBJFDG-ZETCQYMHSA-O",0,1,1,22833583,"http://pubchem.ncbi.nlm.nih.gov/compound/22833583","chebi///lipidmaps///hmdb","2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGNBLKBZJBJFDG-SSDOTTSWSA-O.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000163818069724,"ZGNBLKBZJBJFDG-SSDOTTSWSA-O",153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,153750,"CHEBI:85470","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85470","An O-acyl-L-carnitine in which the acyl group is specified as malonyl.","C10H18NO6+",{"$nulls":3},"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",{"$nulls":6},248.112863716,"O-malonyl-L-carnitine","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1","ZGNBLKBZJBJFDG-UHFFFAOYSA-O","InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1","ZGNBLKBZJBJFDG-SSDOTTSWSA-O",0,1,1,null,null,"chebi","(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate///2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-Butanaminium  inner salt///3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-Propanaminium  inner salt///Malonyl-L-carnitine",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.4846759,7323532.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.753238677978516, 4701.22998046875), (59.061477661132812, 38554.921875), (60.045398712158203, 627382.5625), (68.995658874511719, 6473.39013671875), (71.061325073242188, 7362.02392578125), (76.696151733398438, 5016.99853515625), (88.040016174316406, 13239.17578125), (95.050010681152344, 38684.25390625), (102.0921630859375, 69275.8203125), (104.14105987548828, 9593.517578125), (107.04975128173828, 31777.619140625), (119.04957580566406, 11490.8037109375), (121.06531524658203, 186316.375), (122.06063079833984, 12782.2578125), (123.04450988769531, 1537863.125), (124.04770660400391, 37902.390625), (147.04437255859375, 893684.25), (147.59912109375, 7444.1015625), (148.04771423339844, 31502.94921875), (160.03688049316406, 12241.916015625), (162.05467224121094, 5255.7822265625), (164.07133483886719, 40406.17578125), (165.0550537109375, 2171443.25), (166.0584716796875, 99751.171875), (177.054931640625, 11261.6396484375), (188.03213500976562, 21516.26171875), (190.53739929199219, 8749.3603515625), (192.06336975097656, 8725.6708984375), (194.03605651855469, 6038.33349609375), (202.08744812011719, 24680.267578125), (204.10238647460938, 1707589.125), (204.53488159179688, 7963.14208984375), (205.10575866699219, 89255.2421875), (206.08172607421875, 11311.94140625), (207.11434936523438, 11835.02734375), (213.53944396972656, 66276.140625), (214.04116821289062, 10893.880859375), (218.04347229003906, 21973.099609375), (220.90542602539062, 7472.10205078125), (222.54609680175781, 6465.05126953125), (224.0919189453125, 65385.64453125), (233.11448669433594, 6871.55126953125), (233.88270568847656, 9797.892578125), (234.03813171386719, 86799.8515625), (234.8902587890625, 6241.52197265625), (238.092041015625, 105558.9453125), (238.87455749511719, 7066.41796875), (243.86544799804688, 6729.5595703125), (248.05450439453125, 25804.265625), (248.09228515625, 24376.8203125), (252.87258911132812, 22060.310546875), (265.1185302734375, 11599.1279296875), (266.06414794921875, 329814.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_AIXUQKMMBQJZCU-IUCAKERBSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.72100530053E-6,"AIXUQKMMBQJZCU-IUCAKERBSA-N",2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,2853,"CHEBI:74567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74567","A dipeptide formed from L-lysine and L-proline residues.","C11H21N3O3",{"$nulls":3},"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",{"$nulls":6},243.158291532,"Lysylproline","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)","AIXUQKMMBQJZCU-UHFFFAOYSA-N","InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1","AIXUQKMMBQJZCU-IUCAKERBSA-N",0,1,0,171204,"http://pubchem.ncbi.nlm.nih.gov/compound/171204","chebi","Lysylproline///CHEBI:74567///L-Proline, L-lysyl-///CHEMBL3321985///Lys-pro///(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid///52766-27-5///Lysyl-Proline///L-Lys-L-Pro///L-Proline, 1-L-lysyl-///SCHEMBL2123083///CTK1G9786///AC1L5722///KP///ZINC3791059///BDBM50049713///HE014481///LP091098///FT-0640102",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1","XSAPVTUEGDPTEC-ZBEZCMNISA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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description","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",{"$nulls":6},265.131408088,"Untitled","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3","ZILGLZUBAGLAQS-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1","ZILGLZUBAGLAQS-HVDMKVIGSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0184563224169,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USPFMEKVPDBMCG-LBPRGKRZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00401302578886,"USPFMEKVPDBMCG-LBPRGKRZSA-N",123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC ACID///N-Cbz-leucine///PubChem10532///AC1L2MRP///AC1Q1OAG///AC1Q5QSS",null,123856,"CHEBI:28282///CHEBI:58558","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58558","Conjugate base of N-benzyloxycarbonyl-L-leucine.///A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",null,"C04335","http://www.genome.jp/dbget-bin/www_bget?C04335",null,null,"CPD-199",265.131408088,"N-Cbz-L-leucine","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)","USPFMEKVPDBMCG-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1","USPFMEKVPDBMCG-LBPRGKRZSA-N",0,1,0,74840,"http://pubchem.ncbi.nlm.nih.gov/compound/74840","chebi///metacyc","N-Cbz-L-leucine///Z-Leu-OH///2018-66-8///N-Carbobenzyloxy-L-leucine///N-Carbobenzoxy-L-leucine///Z-L-Leucine///Carbobenzoxyleucine///N-Benzyloxycarbonyl-L-leucine///Benzyloxycarbonyl-L-leucine///Carbobenzoxy-L-leucine///cbz-leu-oh///Benzyloxycarbonylleucine///Carbobenzyloxy-L-leucine///Cbz-L-Leu-OH///cbz-l-leucine///Cbz-Leucine///N-Benzyloxycarbonylleucine///L-(Carbobenzyloxy)leucine///z-l-leu-oh///NSC 60039///N-((Phenylmethoxy)carbonyl)-L-leucine///n-cbz-l-leucine-oh///L-N-Carboxyleucine N-benzyl ester///N-(Carbobenzoxy)leucine///n-[(benzyloxy)carbonyl]-l-leucine///(S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid///N-(Benzyloxycarbonyl)leucine///Leucine, N-carboxy-, N-benzyl ester, L-///L-N-(Benzyloxycarbonyl)leucine///N-(Benzyloxycarbonyl)-L-leucine///(CARBOBENZYLOXY)-L-LEUCINE///USPFMEKVPDBMCG-LBPRGKRZSA-N///n-alpha-benzyloxycarbonyl-l-leucine///N-Carboxy-L-leucine N-benzyl ester///EINECS 217-960-3///N-(Phenylmethoxy)carbonyl-L-leucine///BRN 1253861///ST50307194///(s)-2-(benzyloxycarbonylamino)-4-methylpentanoic acid///N-[(phenylmethoxy)carbonyl]-L-leucine///L-Leucine, N-((phenylmethoxy)carbonyl)-///L-Leucine, N-[(phenylmethoxy)carbonyl]-///N(alpha)-Benzyloxycarbonyl-L-leucine///(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid///(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-4-METHYLPENTANOIC 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NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic 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NSC-696085///S2190_Selleck///PubChem22464///ACMC-20p1da///AC1L1JDR///AC1Q5NR5///POLAR HYBRID COMPOUND///MLS006010135///Pyroxamide(NSC 696085)///SCHEMBL154681///UNII-12N86DSS23///Pyroxamide - NSC 696085///CTK9A5780///12N86DSS23///BCPP000095///ZINC3820709///ABP000151///AN-535///AR-1K7219///AKOS015899763///N'-hydroxy-N-pyridin-3-yloctanediamide///N-(3-Pyridyl)-N'-hydroxyoctanediamide///QC-1959///TRA0024638///Pyroxamide-Supplied by Selleck Chemicals///NCGC00346891-01///4CA-1063///BC660003///CJ-10780///HE055487///KB-80260///LP087177///NCI60_034337///Pyroxamide/NSC696085/NSC-696085///SMR004701260///Octanediamide, N-hydroxy-N'-3-pyridinyl-///AB0035814///suberoyl-3-aminopyridineamide hydroxamic acid///Y0215///N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide///A25478",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"L-Glu-L-Thr","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","JSIQVRIXMINMTA-ZDLURKLDSA-N",0,1,0,6998031,"http://pubchem.ncbi.nlm.nih.gov/compound/6998031","chebi","L-Glu-L-Thr///L-alpha-glutamyl-L-threonine///AC1OE356///SCHEMBL4388333///CHEBI:73510///ZINC1888747///(4S)-4-amino-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid///E-T",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KXQRAPMNPUXYGT-VDTYLAMSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00494647539536,"KXQRAPMNPUXYGT-VDTYLAMSSA-N",166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},166448,null,null,"No description","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",{"$nulls":6},248.100836232,"Untitled","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)","KXQRAPMNPUXYGT-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1","KXQRAPMNPUXYGT-VDTYLAMSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00667043048391,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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'positive')","[(53.872356414794922, 2976.2880859375), (54.551868438720703, 3064.057373046875), (56.683780670166016, 3377.5625), (60.045352935791016, 281726.78125), (67.054664611816406, 4185.6962890625), (68.995613098144531, 5045.46240234375), (69.034530639648438, 5029.048828125), (72.081550598144531, 29279.814453125), (89.107940673828125, 24113.49609375), (93.070213317871094, 6255.259765625), (95.049713134765625, 26410.00390625), (95.086395263671875, 5094.162109375), (102.09191131591797, 28979.484375), (105.07018280029297, 4768.45654296875), (107.0496826171875, 15678.505859375), (109.06543731689453, 5021.00927734375), (119.04924011230469, 4324.70361328125), (119.08594512939453, 17320.380859375), (119.63077545166016, 4371.091796875), (121.06517028808594, 61333.7578125), (122.06039428710938, 9911.12890625), (123.04437255859375, 654828.875), (124.04756164550781, 28547.921875), (130.4512939453125, 3897.8583984375), (135.08058166503906, 26760.59375), (135.6219482421875, 4434.279296875), 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7777.22509765625), (199.11195373535156, 5826.12646484375), (201.12739562988281, 15871.3212890625), (203.10702514648438, 22689.390625), (204.10215759277344, 513474.625), (205.10572814941406, 34883.11328125), (207.10270690917969, 7934.361328125), (211.11076354980469, 4920.45703125), (213.53964233398438, 5319.99267578125), (214.29606628417969, 4396.44091796875), (217.12344360351562, 6829.46875), (218.04258728027344, 7220.7265625), (219.1376953125, 10326.482421875), (220.14143371582031, 4390.234375), (224.09214782714844, 39274.89453125), (225.09553527832031, 6533.833984375), (229.12158203125, 15549.00390625), (234.03794860839844, 75643.6171875), (247.13272094726562, 24848.732421875), (248.0533447265625, 19127.609375), (248.12960815429688, 33515.44921875), (249.12904357910156, 5407.18408203125), (252.87229919433594, 9071.8671875), (265.15579223632812, 89288.015625), (266.06375122070312, 250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00533861497113,"BECPPKYKPSRKCP-UHFFFAOYSA-N",8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,8222,{"$nulls":3},"C9H16N2O6","HMDB29060","http://www.hmdb.ca/metabolites/HMDB29060",null,"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N",0,1,0,20216788,"http://pubchem.ncbi.nlm.nih.gov/compound/20216788","hmdb","threonylglutamic acid///Thr-Glu///SCHEMBL15011502///BECPPKYKPSRKCP-UHFFFAOYSA-N",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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'positive')","[(53.872356414794922, 2976.2880859375), (54.551868438720703, 3064.057373046875), (56.683780670166016, 3377.5625), (60.045352935791016, 281726.78125), (67.054664611816406, 4185.6962890625), (68.995613098144531, 5045.46240234375), (69.034530639648438, 5029.048828125), (72.081550598144531, 29279.814453125), (89.107940673828125, 24113.49609375), (93.070213317871094, 6255.259765625), (95.049713134765625, 26410.00390625), (95.086395263671875, 5094.162109375), (102.09191131591797, 28979.484375), (105.07018280029297, 4768.45654296875), (107.0496826171875, 15678.505859375), (109.06543731689453, 5021.00927734375), (119.04924011230469, 4324.70361328125), (119.08594512939453, 17320.380859375), (119.63077545166016, 4371.091796875), (121.06517028808594, 61333.7578125), (122.06039428710938, 9911.12890625), (123.04437255859375, 654828.875), (124.04756164550781, 28547.921875), (130.4512939453125, 3897.8583984375), (135.08058166503906, 26760.59375), (135.6219482421875, 4434.279296875), (145.02876281738281, 67167.6953125), (145.06521606445312, 4856.60009765625), (145.10069274902344, 6254.2939453125), (146.03179931640625, 7167.783203125), (147.04426574707031, 265567.90625), (147.11734008789062, 5725.60546875), (148.0474853515625, 16635.013671875), (149.06011962890625, 8857.7548828125), (159.08053588867188, 7276.3642578125), (159.11659240722656, 9672.3466796875), (160.03695678710938, 8291.2509765625), (161.09738159179688, 8717.8125), (164.07073974609375, 25608.046875), (165.05484008789062, 984724.1875), (165.09103393554688, 19779.25), (166.05853271484375, 53955.1796875), (173.09542846679688, 4118.7412109375), (175.07513427734375, 28844.28515625), (175.11198425292969, 17387.36328125), (177.05484008789062, 342637.5), (178.05850219726562, 61824.14453125), (186.42265319824219, 4427.35302734375), (187.11174011230469, 19039.681640625), (188.03205871582031, 19079.73046875), (188.11532592773438, 4971.31884765625), (192.06268310546875, 15852.818359375), (193.086181640625, 7777.22509765625), (199.11195373535156, 5826.12646484375), (201.12739562988281, 15871.3212890625), (203.10702514648438, 22689.390625), (204.10215759277344, 513474.625), (205.10572814941406, 34883.11328125), (207.10270690917969, 7934.361328125), (211.11076354980469, 4920.45703125), (213.53964233398438, 5319.99267578125), (214.29606628417969, 4396.44091796875), (217.12344360351562, 6829.46875), (218.04258728027344, 7220.7265625), (219.1376953125, 10326.482421875), (220.14143371582031, 4390.234375), (224.09214782714844, 39274.89453125), (225.09553527832031, 6533.833984375), (229.12158203125, 15549.00390625), (234.03794860839844, 75643.6171875), (247.13272094726562, 24848.732421875), (248.0533447265625, 19127.609375), (248.12960815429688, 33515.44921875), (249.12904357910156, 5407.18408203125), (252.87229919433594, 9071.8671875), (265.15579223632812, 89288.015625), (266.06375122070312, 250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BECPPKYKPSRKCP-ZDLURKLDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00533861497113,"BECPPKYKPSRKCP-ZDLURKLDSA-N",8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,8197,"CHEBI:74857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74857","A dipeptide formed from L-threonine and L-glutamic acid residues.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",{"$nulls":6},248.100836232,"threonylglutamic acid","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","BECPPKYKPSRKCP-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","BECPPKYKPSRKCP-ZDLURKLDSA-N",0,1,0,7020163,"http://pubchem.ncbi.nlm.nih.gov/compound/7020163","chebi","threonylglutamic acid///Threoninyl-Glutamate///L-Thr-L-Glu///L-threonyl-L-glutamic acid///SCHEMBL10804597///CHEBI:74857///N-(L-threonyl)-L-glutamic acid///BECPPKYKPSRKCP-ZDLURKLDSA-N///ZINC2561113",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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'positive')","[(53.872356414794922, 2976.2880859375), (54.551868438720703, 3064.057373046875), (56.683780670166016, 3377.5625), (60.045352935791016, 281726.78125), (67.054664611816406, 4185.6962890625), (68.995613098144531, 5045.46240234375), (69.034530639648438, 5029.048828125), (72.081550598144531, 29279.814453125), (89.107940673828125, 24113.49609375), (93.070213317871094, 6255.259765625), (95.049713134765625, 26410.00390625), (95.086395263671875, 5094.162109375), (102.09191131591797, 28979.484375), (105.07018280029297, 4768.45654296875), (107.0496826171875, 15678.505859375), (109.06543731689453, 5021.00927734375), (119.04924011230469, 4324.70361328125), (119.08594512939453, 17320.380859375), (119.63077545166016, 4371.091796875), (121.06517028808594, 61333.7578125), (122.06039428710938, 9911.12890625), (123.04437255859375, 654828.875), (124.04756164550781, 28547.921875), (130.4512939453125, 3897.8583984375), (135.08058166503906, 26760.59375), (135.6219482421875, 4434.279296875), (145.02876281738281, 67167.6953125), (145.06521606445312, 4856.60009765625), (145.10069274902344, 6254.2939453125), (146.03179931640625, 7167.783203125), (147.04426574707031, 265567.90625), (147.11734008789062, 5725.60546875), (148.0474853515625, 16635.013671875), (149.06011962890625, 8857.7548828125), (159.08053588867188, 7276.3642578125), (159.11659240722656, 9672.3466796875), (160.03695678710938, 8291.2509765625), (161.09738159179688, 8717.8125), (164.07073974609375, 25608.046875), (165.05484008789062, 984724.1875), (165.09103393554688, 19779.25), (166.05853271484375, 53955.1796875), (173.09542846679688, 4118.7412109375), (175.07513427734375, 28844.28515625), (175.11198425292969, 17387.36328125), (177.05484008789062, 342637.5), (178.05850219726562, 61824.14453125), (186.42265319824219, 4427.35302734375), (187.11174011230469, 19039.681640625), (188.03205871582031, 19079.73046875), (188.11532592773438, 4971.31884765625), (192.06268310546875, 15852.818359375), (193.086181640625, 7777.22509765625), (199.11195373535156, 5826.12646484375), (201.12739562988281, 15871.3212890625), (203.10702514648438, 22689.390625), (204.10215759277344, 513474.625), (205.10572814941406, 34883.11328125), (207.10270690917969, 7934.361328125), (211.11076354980469, 4920.45703125), (213.53964233398438, 5319.99267578125), (214.29606628417969, 4396.44091796875), (217.12344360351562, 6829.46875), (218.04258728027344, 7220.7265625), (219.1376953125, 10326.482421875), (220.14143371582031, 4390.234375), (224.09214782714844, 39274.89453125), (225.09553527832031, 6533.833984375), (229.12158203125, 15549.00390625), (234.03794860839844, 75643.6171875), (247.13272094726562, 24848.732421875), (248.0533447265625, 19127.609375), (248.12960815429688, 33515.44921875), (249.12904357910156, 5407.18408203125), (252.87229919433594, 9071.8671875), (265.15579223632812, 89288.015625), (266.06375122070312, 250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWNXFCYUJXASDX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00415312181336,"GWNXFCYUJXASDX-UHFFFAOYSA-N",38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,38750,"CHEBI:82968","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82968","A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.","C9H16N2O6",{"$nulls":3},"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"gamma-glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)","GWNXFCYUJXASDX-UHFFFAOYSA-N",0,1,0,76078708,"http://pubchem.ncbi.nlm.nih.gov/compound/76078708","chebi","gamma-glutamylthreonine///SCHEMBL232443///CHEBI:82968",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PIKQVDHHJWKTME-RLFNYLBTSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.88965007062E-3,"PIKQVDHHJWKTME-RLFNYLBTSA-N",173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},173867,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3","PIKQVDHHJWKTME-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4+/t9-,13-,14+/m0/s1","PIKQVDHHJWKTME-RLFNYLBTSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRMYGSOHQOAIFX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0121602483851,"VRMYGSOHQOAIFX-UHFFFAOYSA-N",130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,130144,"CHEBI:31113///CHEBI:74408","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31113///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74408","A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",null,"C12456","http://www.genome.jp/dbget-bin/www_bget?C12456",null,null,"CPD-15467",248.104858992,"3-Dimethylallyl-4-hydroxyphenylpyruvate","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)","VRMYGSOHQOAIFX-UHFFFAOYSA-N",0,1,0,443850,"http://pubchem.ncbi.nlm.nih.gov/compound/443850","chebi///metacyc","3-Dimethylallyl-4-hydroxyphenylpyruvate///AC1L9FBX///CHEBI:31113///C12456///3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid///3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid///3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid///3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.82323321603E-3,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,58127,"CHEBI:65784","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65784","A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",{"$nulls":6},248.104858992,"(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)","JVQIELYQOZIVPK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+","JVQIELYQOZIVPK-GQCTYLIASA-N",0,1,0,10467187,"http://pubchem.ncbi.nlm.nih.gov/compound/10467187","chebi","(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid///SCHEMBL8467358///CHEBI:65784///3,4-dihydroxy-5-prenylcinnamic acid///TX-2275///3-Prenyl-4,5-dihydroxy-trans-cinnamic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LTDSNAYFLFUPPT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0075161376001,"LTDSNAYFLFUPPT-UHFFFAOYSA-N",70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,70609,{"$nulls":3},"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"ALLOEVODIONOL","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3","LTDSNAYFLFUPPT-UHFFFAOYSA-N",0,1,0,225063,"http://pubchem.ncbi.nlm.nih.gov/compound/225063","gnps","ALLOEVODIONOL///NSC14135///Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-///MLS002638354///484-18-4///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone///Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl///allo-Evodionol///AC1L5DRH///AC1Q5G9P///CHEMBL1885077///CTK4J0802///LTDSNAYFLFUPPT-UHFFFAOYSA-N///ZINC1596692///AR-1I7718///NSC-14135///AKOS022663739///HE172699///SMR001547840///Ethanone,2-dimethyl-2H-1-benzopyran-8-yl)-///Ketone,2-dimethyl-2H-1-benzopyran-8-yl methyl///1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)ethanone///1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone #",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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0.00054857990946]",0.0318746093532,"YUQDGJSYYKKISE-COOXUBAGSA-N",150681,"CHEBI:80728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80728",null,"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1","YUQDGJSYYKKISE-COOXUBAGSA-N",null,"C16788","http://www.genome.jp/dbget-bin/www_bget?C16788",{"$nulls":3},248.104858992,"Pyriculol","InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3","YUQDGJSYYKKISE-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1","YUQDGJSYYKKISE-COOXUBAGSA-N",0,1,0,13873378,"http://pubchem.ncbi.nlm.nih.gov/compound/13873378","chebi","Pyriculol///24868-59-5///CHEBI:80728///ZINC12153592///C16788",null,150681,"CHEBI:80728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80728",null,"C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1","YUQDGJSYYKKISE-COOXUBAGSA-N",null,"C16788","http://www.genome.jp/dbget-bin/www_bget?C16788",{"$nulls":3},248.104858992,"Pyriculol","InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3","YUQDGJSYYKKISE-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1","YUQDGJSYYKKISE-COOXUBAGSA-N",0,1,0,13873378,"http://pubchem.ncbi.nlm.nih.gov/compound/13873378","chebi","Pyriculol///24868-59-5///CHEBI:80728///ZINC12153592///C16788",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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250248.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FEBWDEBUAVAUDH-OPKALMHYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0152361766977,"FEBWDEBUAVAUDH-OPKALMHYSA-N",183895,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-","FEBWDEBUAVAUDH-OPKALMHYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3","FEBWDEBUAVAUDH-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-","FEBWDEBUAVAUDH-OPKALMHYSA-N",0,0,0,{"$nulls":5},183895,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-","FEBWDEBUAVAUDH-OPKALMHYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3","FEBWDEBUAVAUDH-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-","FEBWDEBUAVAUDH-OPKALMHYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,101579,"CHEBI:69259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69259","A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",{"$nulls":6},248.104858992,"Nigerapyrone D","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3","QNRKTRKCMAQCAK-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+","QNRKTRKCMAQCAK-SBIWHPGTSA-N",0,1,0,53483953,"http://pubchem.ncbi.nlm.nih.gov/compound/53483953","chebi","Nigerapyrone D///CHEBI:69259///CHEMBL1823132///4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7019903,2377042.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.048995971679688, 1797.591064453125), (63.401649475097656, 1603.8492431640625), (69.07049560546875, 2227.986328125), (71.086296081542969, 2810.71875), (75.895095825195312, 2036.1739501953125), (81.070701599121094, 3773.496337890625), (83.086334228515625, 4644.06884765625), (95.086135864257812, 2973.180908203125), (97.777900695800781, 2447.281494140625), (98.984832763671875, 1929.429443359375), (108.53745269775391, 2707.211669921875), (109.101806640625, 3696.483154296875), (109.46921539306641, 2409.679931640625), (121.10120391845703, 2217.1318359375), (125.81602478027344, 2168.639892578125), (137.13323974609375, 3254.7021484375), (147.04383850097656, 4500.45361328125), (149.01278686523438, 2447.231201171875), (159.13542175292969, 2143.885009765625), (192.91206359863281, 2199.748046875), (202.89646911621094, 10858.59765625), (204.10267639160156, 23829.119140625), (220.9061279296875, 38132.4921875), (238.91719055175781, 8117.939453125), (243.92222595214844, 3192.75244140625), (247.24147033691406, 4944.65380859375), (265.252685546875, 12647.306640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XSAPVTUEGDPTEC-BTXSVYSASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00334701805316,"XSAPVTUEGDPTEC-BTXSVYSASA-N",143382,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",{"$nulls":5},"CPD-12686",265.131408088,"salinosporamide D","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",0,1,0,16118709,"http://pubchem.ncbi.nlm.nih.gov/compound/16118709","metacyc","salinosporamide D///CHEMBL373150///SCHEMBL6380342",null,143382,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",{"$nulls":5},"CPD-12686",265.131408088,"salinosporamide D","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)","XSAPVTUEGDPTEC-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9+,10-,13-,14-/m0/s1","XSAPVTUEGDPTEC-BTXSVYSASA-N",0,1,0,16118709,"http://pubchem.ncbi.nlm.nih.gov/compound/16118709","metacyc","salinosporamide D///CHEMBL373150///SCHEMBL6380342",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7019903,2377042.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.048995971679688, 1797.591064453125), (63.401649475097656, 1603.8492431640625), (69.07049560546875, 2227.986328125), (71.086296081542969, 2810.71875), (75.895095825195312, 2036.1739501953125), (81.070701599121094, 3773.496337890625), (83.086334228515625, 4644.06884765625), (95.086135864257812, 2973.180908203125), (97.777900695800781, 2447.281494140625), (98.984832763671875, 1929.429443359375), (108.53745269775391, 2707.211669921875), (109.101806640625, 3696.483154296875), (109.46921539306641, 2409.679931640625), (121.10120391845703, 2217.1318359375), (125.81602478027344, 2168.639892578125), (137.13323974609375, 3254.7021484375), (147.04383850097656, 4500.45361328125), (149.01278686523438, 2447.231201171875), (159.13542175292969, 2143.885009765625), (192.91206359863281, 2199.748046875), (202.89646911621094, 10858.59765625), (204.10267639160156, 23829.119140625), (220.9061279296875, 38132.4921875), (238.91719055175781, 8117.939453125), (243.92222595214844, 3192.75244140625), (247.24147033691406, 4944.65380859375), (265.252685546875, 12647.306640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNSLELPGRITQOV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000685170514502,"HNSLELPGRITQOV-UHFFFAOYSA-N",43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,43099,"CHEBI:50765///CHEBI:58845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50765///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58845","An N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position.///Conjugate base of N,N-dihydroxyhexahomomethionine.","C11H23NO4S",{"$nulls":3},"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",{"$nulls":5},"CPD-14037",265.134779216,"2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N","InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)","HNSLELPGRITQOV-UHFFFAOYSA-N",0,1,0,25010744,"http://pubchem.ncbi.nlm.nih.gov/compound/25010744","chebi///metacyc","2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid///N,N-dihydroxyhexahomomethionine///CHEBI:50765",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7019903,2377042.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.048995971679688, 1797.591064453125), (63.401649475097656, 1603.8492431640625), (69.07049560546875, 2227.986328125), (71.086296081542969, 2810.71875), (75.895095825195312, 2036.1739501953125), (81.070701599121094, 3773.496337890625), (83.086334228515625, 4644.06884765625), (95.086135864257812, 2973.180908203125), (97.777900695800781, 2447.281494140625), (98.984832763671875, 1929.429443359375), (108.53745269775391, 2707.211669921875), (109.101806640625, 3696.483154296875), (109.46921539306641, 2409.679931640625), (121.10120391845703, 2217.1318359375), (125.81602478027344, 2168.639892578125), (137.13323974609375, 3254.7021484375), (147.04383850097656, 4500.45361328125), (149.01278686523438, 2447.231201171875), (159.13542175292969, 2143.885009765625), (192.91206359863281, 2199.748046875), (202.89646911621094, 10858.59765625), (204.10267639160156, 23829.119140625), (220.9061279296875, 38132.4921875), (238.91719055175781, 8117.939453125), (243.92222595214844, 3192.75244140625), (247.24147033691406, 4944.65380859375), (265.252685546875, 12647.306640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SJEYUYPBCPRFNM-WQWHYOKSSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00170658235969,"SJEYUYPBCPRFNM-WQWHYOKSSA-N",183607,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1","SJEYUYPBCPRFNM-WQWHYOKSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3","SJEYUYPBCPRFNM-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1","SJEYUYPBCPRFNM-WQWHYOKSSA-N",0,0,0,{"$nulls":5},183607,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1","SJEYUYPBCPRFNM-WQWHYOKSSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3","SJEYUYPBCPRFNM-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1","SJEYUYPBCPRFNM-WQWHYOKSSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7019903,2377042.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.048995971679688, 1797.591064453125), (63.401649475097656, 1603.8492431640625), (69.07049560546875, 2227.986328125), (71.086296081542969, 2810.71875), (75.895095825195312, 2036.1739501953125), (81.070701599121094, 3773.496337890625), (83.086334228515625, 4644.06884765625), (95.086135864257812, 2973.180908203125), (97.777900695800781, 2447.281494140625), (98.984832763671875, 1929.429443359375), (108.53745269775391, 2707.211669921875), (109.101806640625, 3696.483154296875), (109.46921539306641, 2409.679931640625), (121.10120391845703, 2217.1318359375), (125.81602478027344, 2168.639892578125), (137.13323974609375, 3254.7021484375), (147.04383850097656, 4500.45361328125), (149.01278686523438, 2447.231201171875), (159.13542175292969, 2143.885009765625), (192.91206359863281, 2199.748046875), (202.89646911621094, 10858.59765625), (204.10267639160156, 23829.119140625), (220.9061279296875, 38132.4921875), (238.91719055175781, 8117.939453125), (243.92222595214844, 3192.75244140625), (247.24147033691406, 4944.65380859375), (265.252685546875, 12647.306640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YSGSDAIMSCVPHG-YUMQZZPRSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.44947131399E-4,"YSGSDAIMSCVPHG-YUMQZZPRSA-N",150088,"CHEBI:75015","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75015","A dipeptide formed from L-valine and L-methionine residues.","C10H20N2O3S",{"$nulls":3},"InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","YSGSDAIMSCVPHG-YUMQZZPRSA-N",{"$nulls":6},248.1194635,"H-Val-Met-OH","InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)","YSGSDAIMSCVPHG-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","YSGSDAIMSCVPHG-YUMQZZPRSA-N",0,1,0,6993039,"http://pubchem.ncbi.nlm.nih.gov/compound/6993039","chebi","H-Val-Met-OH///14486-09-0///(S)-2-((S)-2-Amino-3-methylbutanamido)-4-(methylthio)butanoic acid///Valyl-Methionine///L-Val-L-Met///L-valyl-L-methionine///N-L-Valyl-L-methionine///L-Methionine, L-valyl-///SCHEMBL2547678///CHEBI:75015///CTK0H9410///ZINC1601795///AKOS010406394///AK308009",null,150088,"CHEBI:75015","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75015","A dipeptide formed from L-valine and L-methionine residues.","C10H20N2O3S",{"$nulls":3},"InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","YSGSDAIMSCVPHG-YUMQZZPRSA-N",{"$nulls":6},248.1194635,"H-Val-Met-OH","InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)","YSGSDAIMSCVPHG-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","YSGSDAIMSCVPHG-YUMQZZPRSA-N",0,1,0,6993039,"http://pubchem.ncbi.nlm.nih.gov/compound/6993039","chebi","H-Val-Met-OH///14486-09-0///(S)-2-((S)-2-Amino-3-methylbutanamido)-4-(methylthio)butanoic acid///Valyl-Methionine///L-Val-L-Met///L-valyl-L-methionine///N-L-Valyl-L-methionine///L-Methionine, L-valyl-///SCHEMBL2547678///CHEBI:75015///CTK0H9410///ZINC1601795///AKOS010406394///AK308009",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5603907,5972305.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.379058837890625, 3803.974609375), (60.045402526855469, 382923.96875), (71.061332702636719, 5410.78466796875), (72.081718444824219, 32973.3359375), (88.040351867675781, 7838.91650390625), (89.108070373535156, 49750.77734375), (90.111709594726562, 5164.9990234375), (95.049758911132812, 12469.2275390625), (102.09214019775391, 33019.62890625), (107.04984283447266, 29704.0859375), (115.08705902099609, 10168.4248046875), (117.03355407714844, 5635.60205078125), (121.06517028808594, 66254.3203125), (122.06065368652344, 9121.2412109375), (122.06893920898438, 5608.6904296875), (123.0445556640625, 1049124.25), (124.04821014404297, 26952.62890625), (145.01828002929688, 8186.45263671875), (145.02880859375, 128609.6328125), (146.03215026855469, 22771.62109375), (147.04444885253906, 161605.6875), (149.05938720703125, 7891.9150390625), (164.07063293457031, 34733.69921875), (165.05509948730469, 1539785.5), (166.05854797363281, 58965.41796875), (177.05508422851562, 631969.5), (178.05851745605469, 140315.125), (180.88865661621094, 6243.66943359375), (184.666748046875, 4907.4423828125), (188.03231811523438, 9897.9111328125), (190.70341491699219, 6186.4443359375), (194.0374755859375, 9784.8974609375), (204.10261535644531, 10330.140625), (206.08184814453125, 20051.1015625), (206.28472900390625, 5420.49169921875), (207.101806640625, 6979.6982421875), (220.90663146972656, 31589.4140625), (224.09257507324219, 44513.640625), (233.88519287109375, 15775.916015625), (234.03898620605469, 43515.765625), (234.05912780761719, 5578.28662109375), (234.8909912109375, 6882.603515625), (238.91641235351562, 7815.05859375), (239.37925720214844, 8923.4814453125), (243.92135620117188, 6110.8564453125), (248.05380249023438, 11638.40625), (248.12899780273438, 53715.02734375), (249.13064575195312, 9873.22265625), (251.876220703125, 10293.671875), (252.87344360351562, 58925.37109375), (264.38021850585938, 6652.04736328125), (265.1552734375, 153513.515625), (266.063720703125, 155607.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JSIQVRIXMINMTA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00101584458585,"JSIQVRIXMINMTA-UHFFFAOYSA-N",57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,57261,{"$nulls":3},"C9H16N2O6","HMDB28829","http://www.hmdb.ca/metabolites/HMDB28829",null,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",{"$nulls":6},248.100836232,"glutamylthreonine","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N","InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)","JSIQVRIXMINMTA-UHFFFAOYSA-N",0,1,0,18218202,"http://pubchem.ncbi.nlm.nih.gov/compound/18218202","hmdb","glutamylthreonine///Glu-Thr///SCHEMBL8529159///JSIQVRIXMINMTA-UHFFFAOYSA-N///AKOS014220511///AM001625///4-amino-4-[(1-carboxy-2-hydroxypropyl)carbamoyl]butanoic acid",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,2.5603907,5972305.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.379058837890625, 3803.974609375), (60.045402526855469, 382923.96875), (71.061332702636719, 5410.78466796875), (72.081718444824219, 32973.3359375), (88.040351867675781, 7838.91650390625), (89.108070373535156, 49750.77734375), (90.111709594726562, 5164.9990234375), (95.049758911132812, 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(206.28472900390625, 5420.49169921875), (207.101806640625, 6979.6982421875), (220.90663146972656, 31589.4140625), (224.09257507324219, 44513.640625), (233.88519287109375, 15775.916015625), (234.03898620605469, 43515.765625), (234.05912780761719, 5578.28662109375), (234.8909912109375, 6882.603515625), (238.91641235351562, 7815.05859375), (239.37925720214844, 8923.4814453125), (243.92135620117188, 6110.8564453125), (248.05380249023438, 11638.40625), (248.12899780273438, 53715.02734375), (249.13064575195312, 9873.22265625), (251.876220703125, 10293.671875), (252.87344360351562, 58925.37109375), (264.38021850585938, 6652.04736328125), (265.1552734375, 153513.515625), (266.063720703125, 155607.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TTYOHMFLCXENHR-GQCTYLIASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0594135195029,"TTYOHMFLCXENHR-GQCTYLIASA-N",117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, (2E)-///100884-13-7",null,117935,"CHEBI:8393","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8393",null,"C14H16O4","HMDB41140","http://www.hmdb.ca/metabolites/HMDB41140",null,"InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",null,"C10487","http://www.genome.jp/dbget-bin/www_bget?C10487",{"$nulls":3},248.104858992,"Prenyl caffeate","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3","TTYOHMFLCXENHR-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+","TTYOHMFLCXENHR-GQCTYLIASA-N",0,1,0,5281790,"http://pubchem.ncbi.nlm.nih.gov/compound/5281790","chebi///hmdb","Prenyl caffeate///Isoprenyl caffeate///3-Methyl-2-butenyl caffeate///CHEBI:8393///1,1-Dacae///1,1-Dimethylallyl caffeic acid ester///118971-61-2///Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester///Caffeic acid 1,1-dimethylallyl ester///Prenyl cis-caffeate///AC1NQZ3B///1,1-Dimethylallyl caffeate///CHEMBL471184///SCHEMBL14461142///ZINC1531861///BDBM50030893///OR059098///OR207706///KAFFEESAURE-1,1-DIMETHYLALLYL ESTER///LS-123625///3,4-Dihydroxybenzeneacrylic acid prenyl ester///C10487///3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 3-methyl-2-buten-1-yl ester, 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0.00054857990946]",0.00774523942034,"HNEAVHQAQROOMN-UHFFFAOYSA-N",43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,43083,{"$nulls":3},"C13H16N2O3","HMDB60721","http://www.hmdb.ca/metabolites/HMDB60721",null,"InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",{"$nulls":6},248.116092372,"SCHEMBL6953366","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N","InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,10H,5-6H2,1-2H3,(H,14,16)(H,15,17)","HNEAVHQAQROOMN-UHFFFAOYSA-N",0,1,0,9859734,"http://pubchem.ncbi.nlm.nih.gov/compound/9859734","hmdb","SCHEMBL6953366///HNEAVHQAQROOMN-UHFFFAOYSA-N///AKOS004122953///N-[2-(2-Oxo-5-methoxyindoline-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]acetamide///N-[2-(5-methoxy-2-oxo-2,3-dihydroindol-3-yl)ethyl]-acetamide",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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9417.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KFSXLIJSXOJBCB-HZMBPMFUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.46982239876E-4,"KFSXLIJSXOJBCB-HZMBPMFUSA-N",60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,60835,{"$nulls":3},"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",{"$nulls":6},265.131408088,"Filenadol","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3","KFSXLIJSXOJBCB-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1","KFSXLIJSXOJBCB-HZMBPMFUSA-N",0,1,0,71224,"http://pubchem.ncbi.nlm.nih.gov/compound/71224","wikidata","Filenadol///Filenadolum [INN-Latin]///FI-2024///d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol///(R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///(+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol///4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-///Filenadolum///(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol///Filenadol [INN]///78168-92-0///AC1L2FS2///AC1Q29LZ///SCHEMBL220139///AC1Q59P3///KST-1A8415///AR-1A7839///HE055471///HE388649///LS-92903///UNII-YFT8T83CF9 component KFSXLIJSXOJBCB-YGRLFVJLSA-N///(2S,3R)-3-Morpholino-3-(1,3-benzodioxol-5-yl)-2-propanol",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7055167,3410995.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.507526397705078, 1557.081787109375), (51.805068969726562, 1574.8031005859375), (52.557498931884766, 1666.49755859375), (55.055160522460938, 4692.51708984375), (56.965950012207031, 3372.973388671875), (57.070911407470703, 4339.72705078125), (67.055213928222656, 9306.6025390625), (69.070747375488281, 12627.5625), (71.086433410644531, 2101.2060546875), (75.062408447265625, 2219.248046875), (81.070838928222656, 16730.31640625), (83.086257934570312, 7420.0986328125), (91.055221557617188, 2006.3673095703125), (93.070816040039062, 3196.105712890625), (95.086166381835938, 10936.23046875), (97.101829528808594, 3606.24169921875), (105.07006072998047, 2024.748779296875), (107.08635711669922, 2001.729248046875), (109.10171508789062, 3957.062744140625), (118.02870941162109, 1903.3099365234375), (121.10148620605469, 3355.27880859375), (135.11752319335938, 2567.276611328125), (138.18618774414062, 2107.135498046875), (139.57742309570312, 1953.1199951171875), (147.04450988769531, 11691.0966796875), (149.012451171875, 3292.20361328125), (149.23822021484375, 1688.4935302734375), (154.59214782714844, 1836.73193359375), (174.90118408203125, 4420.56982421875), (181.05122375488281, 2649.8740234375), (192.91206359863281, 19301.484375), (202.89686584472656, 2103.9921875), (204.10186767578125, 7484.80859375), (210.92253112792969, 10880.2099609375), (220.90632629394531, 20651.70703125), (243.92156982421875, 2354.763671875), (247.24278259277344, 4232.73974609375), (265.25341796875, 9417.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMFRMRZGBUYMV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00363494675678,"FIMFRMRZGBUYMV-UHFFFAOYSA-N",187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187927,null,null,"No description","C14H16O4",{"$nulls":3},"InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Untitled","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6-8,15-16H,2-5H2,1H3","FIMFRMRZGBUYMV-UHFFFAOYSA-N",0,0,0,{"$nulls":5},209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
[266,6.7055167,3410995.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.507526397705078, 1557.081787109375), (51.805068969726562, 1574.8031005859375), (52.557498931884766, 1666.49755859375), (55.055160522460938, 4692.51708984375), (56.965950012207031, 3372.973388671875), (57.070911407470703, 4339.72705078125), (67.055213928222656, 9306.6025390625), (69.070747375488281, 12627.5625), (71.086433410644531, 2101.2060546875), (75.062408447265625, 2219.248046875), (81.070838928222656, 16730.31640625), (83.086257934570312, 7420.0986328125), (91.055221557617188, 2006.3673095703125), (93.070816040039062, 3196.105712890625), (95.086166381835938, 10936.23046875), (97.101829528808594, 3606.24169921875), (105.07006072998047, 2024.748779296875), (107.08635711669922, 2001.729248046875), (109.10171508789062, 3957.062744140625), (118.02870941162109, 1903.3099365234375), (121.10148620605469, 3355.27880859375), (135.11752319335938, 2567.276611328125), (138.18618774414062, 2107.135498046875), (139.57742309570312, 1953.1199951171875), (147.04450988769531, 11691.0966796875), (149.012451171875, 3292.20361328125), (149.23822021484375, 1688.4935302734375), (154.59214782714844, 1836.73193359375), (174.90118408203125, 4420.56982421875), (181.05122375488281, 2649.8740234375), (192.91206359863281, 19301.484375), (202.89686584472656, 2103.9921875), (204.10186767578125, 7484.80859375), (210.92253112792969, 10880.2099609375), (220.90632629394531, 20651.70703125), (243.92156982421875, 2354.763671875), (247.24278259277344, 4232.73974609375), (265.25341796875, 9417.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WMCPLZDBHVOXCJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.32690220501E-4,"WMCPLZDBHVOXCJ-UHFFFAOYSA-N",135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,135221,{"$nulls":3},"C14H16O4","HMDB33515","http://www.hmdb.ca/metabolites/HMDB33515",null,"InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",{"$nulls":6},248.104858992,"Citreovirenone","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N","InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3","WMCPLZDBHVOXCJ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb",null,null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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acetate///2-?[(4-?METHOXYPHENYL)METHYL]-?3-?ACETATE-?(2R,?3S,?4S)-?3,?4-?PYRROLIDINEDIOL",null,148083,"CHEBI:94762","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94762",null,"C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",{"$nulls":6},265.131408088,"22862-76-6","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1","YKJYKKNCCRKFSL-BFHYXJOUSA-N",0,1,0,31549,"http://pubchem.ncbi.nlm.nih.gov/compound/31549","chebi///wikidata","22862-76-6///C14H19NO4///(-)-Anisomycin///NSC 147340///Upjohn 204t3///GNF-Pf-4549///EINECS 245-269-7///NSC 76712///BRN 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It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,148066,"CHEBI:338412","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:338412","An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system.","C14H19NO4",{"$nulls":3},"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",{"$nulls":6},265.131408088,"anisomycin","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3","YKJYKKNCCRKFSL-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N",0,1,0,253602,"http://pubchem.ncbi.nlm.nih.gov/compound/253602","gnps///chebi","anisomycin///Flagecidin///TCMDC-125504///22862-76-6///NSC76712///Anisomycin from Streptomyces griseolus///UNII-6C74YM2NGI///MLS001066392///Anisomycin, Streptomyces griseolus///CHEBI:338412///(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate///(-)-Anisomycin///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///NSC-76712///2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine///Upjohn 204t3///SMR000471874///[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate///1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate///2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate///GNF-Pf-4549///(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate///EINECS 245-269-7///NSC 76712///(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate///(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-///3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-///6185-RBK-10///BRN 0020705///(-) Anisomycin///AI3-50846///Spectrum_001534///AC1L5OGT///Prestwick3_000412///Spectrum2_000632///Spectrum4_000748///Spectrum5_001495///AC1Q1L8A///6C74YM2NGI///CBiol_002064///BSPBio_000364///BSPBio_001436///KBioGR_001076///KBioSS_002014///ZINC954///A9789_SIGMA",null,209,"WT","WaterND",-90629330.5667,29245433.8498,-3.0989224175,0.021145535289,"266.1518@6.39",0.192539367609,6.39]
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It has been isolated from the sea fan derived fungus Aspergillus sydowii.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1","LPMOHIIEWMTZSE-OQPBUACISA-N",{"$nulls":6},302.079038168,"Aspergillusone A","InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3","LPMOHIIEWMTZSE-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1","LPMOHIIEWMTZSE-OQPBUACISA-N",0,1,0,53468693,"http://pubchem.ncbi.nlm.nih.gov/compound/53468693","chebi","Aspergillusone A///CHEBI:68221///rel-methyl (1R,2R)-2,8-dihydroxy-6-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate",null,69678,"CHEBI:68221","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68221","A member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1","LPMOHIIEWMTZSE-OQPBUACISA-N",{"$nulls":6},302.079038168,"Aspergillusone A","InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3","LPMOHIIEWMTZSE-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1","LPMOHIIEWMTZSE-OQPBUACISA-N",0,1,0,53468693,"http://pubchem.ncbi.nlm.nih.gov/compound/53468693","chebi","Aspergillusone A///CHEBI:68221///rel-methyl (1R,2R)-2,8-dihydroxy-6-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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7393.22705078125), (121.02870178222656, 48178.54296875), (123.04443359375, 1292149.875), (124.01602935791016, 108897.8671875), (124.04783630371094, 53531.7109375), (133.82585144042969, 9203.6826171875), (135.04434204101562, 172618.59375), (137.0238037109375, 16371.107421875), (139.03904724121094, 38837.61328125), (141.05484008789062, 50935.6171875), (145.02853393554688, 62545.62109375), (151.03947448730469, 11235.7373046875), (152.01072692871094, 104833.25), (153.01837158203125, 38766.28515625), (153.05563354492188, 15007.4921875), (159.09140014648438, 17290.79296875), (163.03941345214844, 236490.21875), (166.0263671875, 14109.8974609375), (167.03421020507812, 2391603.5), (168.03759765625, 116413.7265625), (169.06388854980469, 9219.9326171875), (170.02130126953125, 142986.140625), (171.02775573730469, 11936.4814453125), (177.0548095703125, 11171.126953125), (180.88851928710938, 10094.96875), (181.05050659179688, 30077.755859375), (181.06504821777344, 11771.798828125), (197.06024169921875, 18995.138671875), (197.89122009277344, 17209.83984375), (208.88333129882812, 13503.830078125), (226.06315612792969, 51364.79296875), (226.89433288574219, 46773.33203125), (229.08625793457031, 623410.4375), (230.08981323242188, 52592.67578125), (241.05003356933594, 71298.4296875), (242.05744934082031, 283739.75), (243.06166076660156, 15431.7802734375), (256.07376098632812, 37869.859375), (257.08111572265625, 1133089.125), (258.08453369140625, 84466.234375), (269.04403686523438, 35478.4375), (270.05166625976562, 10431.5693359375), (280.8681640625, 16721.041015625), (283.44876098632812, 9066.4775390625), (284.11874389648438, 10186.341796875), (285.076171875, 330280.34375), (286.07916259765625, 47278.609375), (288.22274780273438, 9991.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AIONOLUJZLIMTK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0499367137071,"AIONOLUJZLIMTK-UHFFFAOYSA-N",2731,"CHEBI:95167","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95167",null,"C16H14O6","HMDB30746","http://www.hmdb.ca/metabolites/HMDB30746",null,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"hesperetine","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N",0,1,0,3593,"http://pubchem.ncbi.nlm.nih.gov/compound/3593","gnps///chebi///hmdb","hesperetine///NSC641520///MLS002667896///AIONOLUJZLIMTK-UHFFFAOYSA-N///3',5,7-Trihydroxy-4'-methoxyflavanone///69097-99-0///AC1Q6KJM///AC1L1G9Z///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one///CHEMBL88169///SCHEMBL765368///Eriodictyol 4'-monomethyl ether///ACon1_002327///CTK4J5300///HMS3373J01///NSC57654///AR-1E9417///3',7-Trihydroxy-4'-methoxyflavanone///5,3'-Trihydroxy-4'-methoxyflavanone///AKOS015995360///Flavanone,5,7-trihydroxy-4'-methoxy-///MCULE-9396529091///NSC-641520///NCGC00095618-01///NCGC00095618-02///HE059911///HE380192///NCI60_014043///SC-19746///SMR001557653///NP-003773///TR-031437///BRD-A44482398-001-01-3///FE387278-0643-4EBB-902D-C81B1FCDE1F8///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-chroman-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-///4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one",null,2731,"CHEBI:95167","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95167",null,"C16H14O6","HMDB30746","http://www.hmdb.ca/metabolites/HMDB30746",null,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"hesperetine","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","AIONOLUJZLIMTK-UHFFFAOYSA-N",0,1,0,3593,"http://pubchem.ncbi.nlm.nih.gov/compound/3593","gnps///chebi///hmdb","hesperetine///NSC641520///MLS002667896///AIONOLUJZLIMTK-UHFFFAOYSA-N///3',5,7-Trihydroxy-4'-methoxyflavanone///69097-99-0///AC1Q6KJM///AC1L1G9Z///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one///CHEMBL88169///SCHEMBL765368///Eriodictyol 4'-monomethyl ether///ACon1_002327///CTK4J5300///HMS3373J01///NSC57654///AR-1E9417///3',7-Trihydroxy-4'-methoxyflavanone///5,3'-Trihydroxy-4'-methoxyflavanone///AKOS015995360///Flavanone,5,7-trihydroxy-4'-methoxy-///MCULE-9396529091///NSC-641520///NCGC00095618-01///NCGC00095618-02///HE059911///HE380192///NCI60_014043///SC-19746///SMR001557653///NP-003773///TR-031437///BRD-A44482398-001-01-3///FE387278-0643-4EBB-902D-C81B1FCDE1F8///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-chroman-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-///4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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0.00054857990946]",0.0358905896022,"NTPLIZCSFKSXCB-UHFFFAOYSA-N",83783,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15634",302.079038168,"2-(4-Hydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one","InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N",0,1,0,90658279,"http://pubchem.ncbi.nlm.nih.gov/compound/90658279","metacyc","2-(4-Hydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one///1422514-31-5",null,83783,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N",{"$nulls":5},"CPD-15634",302.079038168,"2-(4-Hydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one","InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3","NTPLIZCSFKSXCB-UHFFFAOYSA-N",0,1,0,90658279,"http://pubchem.ncbi.nlm.nih.gov/compound/90658279","metacyc","2-(4-Hydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one///1422514-31-5",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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0.00054857990946]",1.06364489888E-3,"ZYTPOUNUXRBYGW-UHFFFAOYSA-N",158158,{"$nulls":3},"C10H20N2O3S2","HMDB28979","http://www.hmdb.ca/metabolites/HMDB28979",null,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N",{"$nulls":6},280.0915345,"Methionylmethionine","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N",0,1,0,104294,"http://pubchem.ncbi.nlm.nih.gov/compound/104294","hmdb","Methionylmethionine///Methionine, methionyl-///H-DL-MET-DL-MET-OH///52715-93-2///Met-Met///D-Methionine, N-L-methionyl-///NSC522615///AC1L2WHX///ACMC-20lp63///N-DL-Methionyl-DL-methionine///L-Methionine, N-L-methionyl-///AC1Q5L04///CHEMBL159019///SCHEMBL1157690///CTK2H8321///ZYTPOUNUXRBYGW-UHFFFAOYSA-N///89680-18-2///EINECS 258-124-8///AR-1J4197///BDBM50085087///NSC522618///NSC-522615///NSC-522618///AM002671///2-[2-Amino-4-(methylthio)butyrylamino]-4-(methylthio)butanoic acid///2-(2-Amino-4-methylsulfanyl-butyrylamino)-4-methylsulfanyl-butyric acid///2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-4-methylsulfanyl-butanoic acid///2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid///2-[2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid",null,158158,{"$nulls":3},"C10H20N2O3S2","HMDB28979","http://www.hmdb.ca/metabolites/HMDB28979",null,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N",{"$nulls":6},280.0915345,"Methionylmethionine","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","ZYTPOUNUXRBYGW-UHFFFAOYSA-N",0,1,0,104294,"http://pubchem.ncbi.nlm.nih.gov/compound/104294","hmdb","Methionylmethionine///Methionine, methionyl-///H-DL-MET-DL-MET-OH///52715-93-2///Met-Met///D-Methionine, N-L-methionyl-///NSC522615///AC1L2WHX///ACMC-20lp63///N-DL-Methionyl-DL-methionine///L-Methionine, N-L-methionyl-///AC1Q5L04///CHEMBL159019///SCHEMBL1157690///CTK2H8321///ZYTPOUNUXRBYGW-UHFFFAOYSA-N///89680-18-2///EINECS 258-124-8///AR-1J4197///BDBM50085087///NSC522618///NSC-522615///NSC-522618///AM002671///2-[2-Amino-4-(methylthio)butyrylamino]-4-(methylthio)butanoic acid///2-(2-Amino-4-methylsulfanyl-butyrylamino)-4-methylsulfanyl-butyric acid///2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-4-methylsulfanyl-butanoic acid///2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid///2-[2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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acid",null,151902,{"$nulls":3},"C13H16N2O5","HMDB28760","http://www.hmdb.ca/metabolites/HMDB28760",null,"InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)","YZQCXOFQZKCETR-UHFFFAOYSA-N",{"$nulls":6},280.105921612,".alpha.-L-Asp-L-Phe","InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)","YZQCXOFQZKCETR-UHFFFAOYSA-N","InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)","YZQCXOFQZKCETR-UHFFFAOYSA-N",0,1,0,3317082,"http://pubchem.ncbi.nlm.nih.gov/compound/3317082","hmdb",".alpha.-L-Asp-L-Phe///AC1MOA5U///SCHEMBL135367///YZQCXOFQZKCETR-UHFFFAOYSA-N///STL416208///AKOS009158725///3-Amino-3-[N-(1-carboxy-2-phenylethyl)carbamoyl]propionic acid///3-amino-4-[(1-hydroxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
[303,3.2684327,12773271,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.207447052001953, 7061.111328125), (60.618495941162109, 8503.3896484375), (69.664756774902344, 7577.36279296875), (73.945098876953125, 6237.443359375), (74.683151245117188, 6280.47314453125), (79.054817199707031, 11512.83203125), (95.049560546875, 9696.0634765625), (107.04964447021484, 2169318.75), (108.05290985107422, 76232.109375), (121.02829742431641, 7846.64794921875), (121.06547546386719, 8177.18994140625), (123.04439544677734, 849914.8125), (124.04756164550781, 14746.6455078125), (135.04435729980469, 92594.0546875), (137.05857849121094, 6565.9873046875), (138.51811218261719, 7115.5), (141.05482482910156, 73953.7890625), (145.02877807617188, 8086.828125), (153.05381774902344, 6472.6083984375), (163.03897094726562, 105123.1484375), (165.05487060546875, 6827.3134765625), (167.03414916992188, 1018435.375), (168.03759765625, 32919.28515625), (177.05429077148438, 9115.615234375), (180.8875732421875, 14322.3798828125), (181.04991149902344, 49402.6796875), (208.88340759277344, 42797.60546875), (209.04399108886719, 11791.0048828125), (226.0626220703125, 11481.0), (226.89419555664062, 89332.90625), (229.08622741699219, 1498104.125), (230.09033203125, 86080.421875), (242.05776977539062, 241003.96875), (243.06242370605469, 37717.90234375), (243.86955261230469, 6578.90673828125), (252.87265014648438, 57422.6015625), (256.07345581054688, 72909.8515625), (257.0810546875, 2708020.25), (258.08453369140625, 213271.90625), (270.05355834960938, 10825.86328125), (280.86737060546875, 125874.609375), (285.07598876953125, 859658.5625), (286.0797119140625, 85325.0390625), (302.12936401367188, 68022.5390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IQTGAKWQIFFPQX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0737739936573,"IQTGAKWQIFFPQX-UHFFFAOYSA-N",50546,"CHEBI:66680","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66680","A member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of   Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12130076","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12130076",null,302.079038168,"carpusin","InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N",0,1,0,134369,"http://pubchem.ncbi.nlm.nih.gov/compound/134369","chebi///lipidmaps","carpusin///Marsupsin///CHEBI:66680///Carasinaurone///2,6-dihydroxy-2-(4-hydroxybenzyl)-4-methoxy-1-benzofuran-3(2H)-one///3(2h)-benzofuranone, 2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-,(-)-///Marsuosin///AC1L34GL///AC1Q6E20///CHEMBL512396///SCHEMBL4688877///AR-1E6244///LMPK12130076///HE395505///HE400370///2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one///(-)-2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-3(2H)-benzofuranone///3(2H)-Benzofuranone, 2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-, (-)-",null,50546,"CHEBI:66680","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66680","A member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of   Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12130076","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12130076",null,302.079038168,"carpusin","InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3","IQTGAKWQIFFPQX-UHFFFAOYSA-N",0,1,0,134369,"http://pubchem.ncbi.nlm.nih.gov/compound/134369","chebi///lipidmaps","carpusin///Marsupsin///CHEBI:66680///Carasinaurone///2,6-dihydroxy-2-(4-hydroxybenzyl)-4-methoxy-1-benzofuran-3(2H)-one///3(2h)-benzofuranone, 2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-,(-)-///Marsuosin///AC1L34GL///AC1Q6E20///CHEMBL512396///SCHEMBL4688877///AR-1E6244///LMPK12130076///HE395505///HE400370///2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one///(-)-2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-3(2H)-benzofuranone///3(2H)-Benzofuranone, 2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-, (-)-",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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0.00054857990946]",0.0690811292772,"FTODBIPDTXRIGS-UHFFFAOYSA-N",31591,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"CHEMBL398282","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",0,1,0,3512637,"http://pubchem.ncbi.nlm.nih.gov/compound/3512637","gnps","CHEMBL398282///ST50331534///107657-60-3///(+/-)-Homoeriodictyol///Homoeriodictol///Homoeriodictyol (+/-)-///AC1MR5D3///UNII-9NB8N7LZ92///MLS000876962///9NB8N7LZ92///MEGxp0_000571///SCHEMBL2307702///ACon1_000195///(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-///HMS2267J05///(-)-HOMOERIODICTYOL with HPLC///MCULE-3324355674///NCGC00180792-01///SMR000440598///(+/-)-5,7,4'-Trihydroxy-3'-methoxyflavanone///BRD-A52154940-001-01-0///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one///69097-98-9",null,31591,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"CHEMBL398282","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",0,1,0,3512637,"http://pubchem.ncbi.nlm.nih.gov/compound/3512637","gnps","CHEMBL398282///ST50331534///107657-60-3///(+/-)-Homoeriodictyol///Homoeriodictol///Homoeriodictyol (+/-)-///AC1MR5D3///UNII-9NB8N7LZ92///MLS000876962///9NB8N7LZ92///MEGxp0_000571///SCHEMBL2307702///ACon1_000195///(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-///HMS2267J05///(-)-HOMOERIODICTYOL with HPLC///MCULE-3324355674///NCGC00180792-01///SMR000440598///(+/-)-5,7,4'-Trihydroxy-3'-methoxyflavanone///BRD-A52154940-001-01-0///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one///69097-98-9",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
[303,3.290368,15134344,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.207618713378906, 8492.5419921875), (55.019088745117188, 5981.00537109375), (56.840286254882812, 6467.81787109375), (60.618618011474609, 12367.7783203125), (64.21826171875, 8274.4873046875), (69.664726257324219, 10996.875), (70.546859741210938, 8049.35693359375), (79.055076599121094, 9347.8583984375), (91.055305480957031, 8550.5029296875), (92.573554992675781, 8228.244140625), (96.428428649902344, 7814.974609375), (107.04973602294922, 2729629.5), (108.05308532714844, 98390.6015625), (119.94577789306641, 7498.0654296875), (121.02888488769531, 12455.7080078125), (123.04453277587891, 1084421.875), (124.04765319824219, 34205.8828125), (133.02864074707031, 9006.6923828125), (135.04447937011719, 114364.5546875), (141.05517578125, 80398.96875), (145.029052734375, 9257.5927734375), (153.05543518066406, 18649.05078125), (163.03927612304688, 145425.625), (164.046875, 9440.9501953125), (166.02665710449219, 12126.421875), (167.0343017578125, 1297736.625), (168.03778076171875, 42853.52734375), (177.05551147460938, 10544.380859375), (180.88804626464844, 10914.5439453125), (181.0498046875, 49074.1953125), (208.88368225097656, 44647.4296875), (209.04536437988281, 19475.421875), (219.06484985351562, 9335.13671875), (226.06178283691406, 12163.4794921875), (226.8935546875, 97700.9375), (229.08645629882812, 1807620.375), (230.08998107910156, 146917.1875), (242.05783081054688, 282992.15625), (243.06375122070312, 16094.1494140625), (243.8673095703125, 10593.970703125), (252.87355041503906, 30615.380859375), (256.0728759765625, 73524.3984375), (257.08132934570312, 3240396.0), (258.0848388671875, 245222.28125), (280.8675537109375, 136642.515625), (285.07632446289062, 1048227.3125), (286.07955932617188, 105507.34375), (302.12973022460938, 10267.1484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SAJHRQBGZMZGMA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0460255050888,"SAJHRQBGZMZGMA-UHFFFAOYSA-N",111486,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140124","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140124",null,302.079038168,"Scutamoenin","InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N",0,1,0,5321200,"http://pubchem.ncbi.nlm.nih.gov/compound/5321200","lipidmaps","Scutamoenin///AC1NT0AL///LMPK12140124///2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one",null,111486,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140124","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140124",null,302.079038168,"Scutamoenin","InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3","SAJHRQBGZMZGMA-UHFFFAOYSA-N",0,1,0,5321200,"http://pubchem.ncbi.nlm.nih.gov/compound/5321200","lipidmaps","Scutamoenin///AC1NT0AL///LMPK12140124///2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
[303,3.290368,15134344,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.207618713378906, 8492.5419921875), (55.019088745117188, 5981.00537109375), (56.840286254882812, 6467.81787109375), (60.618618011474609, 12367.7783203125), (64.21826171875, 8274.4873046875), (69.664726257324219, 10996.875), (70.546859741210938, 8049.35693359375), (79.055076599121094, 9347.8583984375), (91.055305480957031, 8550.5029296875), (92.573554992675781, 8228.244140625), (96.428428649902344, 7814.974609375), (107.04973602294922, 2729629.5), (108.05308532714844, 98390.6015625), (119.94577789306641, 7498.0654296875), (121.02888488769531, 12455.7080078125), (123.04453277587891, 1084421.875), (124.04765319824219, 34205.8828125), (133.02864074707031, 9006.6923828125), (135.04447937011719, 114364.5546875), (141.05517578125, 80398.96875), (145.029052734375, 9257.5927734375), (153.05543518066406, 18649.05078125), (163.03927612304688, 145425.625), (164.046875, 9440.9501953125), (166.02665710449219, 12126.421875), (167.0343017578125, 1297736.625), (168.03778076171875, 42853.52734375), (177.05551147460938, 10544.380859375), (180.88804626464844, 10914.5439453125), (181.0498046875, 49074.1953125), (208.88368225097656, 44647.4296875), (209.04536437988281, 19475.421875), (219.06484985351562, 9335.13671875), (226.06178283691406, 12163.4794921875), (226.8935546875, 97700.9375), (229.08645629882812, 1807620.375), (230.08998107910156, 146917.1875), (242.05783081054688, 282992.15625), (243.06375122070312, 16094.1494140625), (243.8673095703125, 10593.970703125), (252.87355041503906, 30615.380859375), (256.0728759765625, 73524.3984375), (257.08132934570312, 3240396.0), (258.0848388671875, 245222.28125), (280.8675537109375, 136642.515625), (285.07632446289062, 1048227.3125), (286.07955932617188, 105507.34375), (302.12973022460938, 10267.1484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNVIBRHBJSWDLA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0438133729804,"WNVIBRHBJSWDLA-UHFFFAOYSA-N",135663,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140127","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140127",null,302.079038168,"5,2',3'-Trihydroxy-7-methoxyflavanone","InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N",0,1,0,42607850,"http://pubchem.ncbi.nlm.nih.gov/compound/42607850","lipidmaps","5,2',3'-Trihydroxy-7-methoxyflavanone///LMPK12140127",null,135663,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140127","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140127",null,302.079038168,"5,2',3'-Trihydroxy-7-methoxyflavanone","InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3","WNVIBRHBJSWDLA-UHFFFAOYSA-N",0,1,0,42607850,"http://pubchem.ncbi.nlm.nih.gov/compound/42607850","lipidmaps","5,2',3'-Trihydroxy-7-methoxyflavanone///LMPK12140127",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
[303,3.290368,15134344,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.207618713378906, 8492.5419921875), (55.019088745117188, 5981.00537109375), (56.840286254882812, 6467.81787109375), (60.618618011474609, 12367.7783203125), (64.21826171875, 8274.4873046875), (69.664726257324219, 10996.875), (70.546859741210938, 8049.35693359375), (79.055076599121094, 9347.8583984375), (91.055305480957031, 8550.5029296875), (92.573554992675781, 8228.244140625), (96.428428649902344, 7814.974609375), (107.04973602294922, 2729629.5), (108.05308532714844, 98390.6015625), (119.94577789306641, 7498.0654296875), (121.02888488769531, 12455.7080078125), (123.04453277587891, 1084421.875), (124.04765319824219, 34205.8828125), (133.02864074707031, 9006.6923828125), (135.04447937011719, 114364.5546875), (141.05517578125, 80398.96875), (145.029052734375, 9257.5927734375), (153.05543518066406, 18649.05078125), (163.03927612304688, 145425.625), (164.046875, 9440.9501953125), (166.02665710449219, 12126.421875), (167.0343017578125, 1297736.625), (168.03778076171875, 42853.52734375), (177.05551147460938, 10544.380859375), (180.88804626464844, 10914.5439453125), (181.0498046875, 49074.1953125), (208.88368225097656, 44647.4296875), (209.04536437988281, 19475.421875), (219.06484985351562, 9335.13671875), (226.06178283691406, 12163.4794921875), (226.8935546875, 97700.9375), (229.08645629882812, 1807620.375), (230.08998107910156, 146917.1875), (242.05783081054688, 282992.15625), (243.06375122070312, 16094.1494140625), (243.8673095703125, 10593.970703125), (252.87355041503906, 30615.380859375), (256.0728759765625, 73524.3984375), (257.08132934570312, 3240396.0), (258.0848388671875, 245222.28125), (280.8675537109375, 136642.515625), (285.07632446289062, 1048227.3125), (286.07955932617188, 105507.34375), (302.12973022460938, 10267.1484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVPTZDRKEDPTOX-WBMJQRKESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0578329771659,"BVPTZDRKEDPTOX-WBMJQRKESA-N",12625,"CHEBI:66625","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66625","A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",{"$nulls":6},302.079038168,"Nidulalin A","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3","BVPTZDRKEDPTOX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",0,1,0,9926413,"http://pubchem.ncbi.nlm.nih.gov/compound/9926413","chebi","Nidulalin A///CHEMBL91382///CHEBI:66625///F390///methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate///MEGxm0_000109///BDBM50081427///(4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-xanthene-4a-carboxylic acid methyl ester///162901-86-2",null,12625,"CHEBI:66625","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66625","A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",{"$nulls":6},302.079038168,"Nidulalin A","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3","BVPTZDRKEDPTOX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",0,1,0,9926413,"http://pubchem.ncbi.nlm.nih.gov/compound/9926413","chebi","Nidulalin A///CHEMBL91382///CHEBI:66625///F390///methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate///MEGxm0_000109///BDBM50081427///(4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-xanthene-4a-carboxylic acid methyl ester///162901-86-2",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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18,682///SCHEMBL118380///UNII-4V035A5L4B///CHEMBL2136410///QTXHFDHVLBDJIO-UHFFFAOYSA-N///4V035A5L4B///ZINC2038737///NCGC00163808-01///CJ-32168///DR001030///OR244551",null,103132,"CHEBI:82147","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82147",null,"C9H20NO3PS2",{"$nulls":3},"InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)","QTXHFDHVLBDJIO-UHFFFAOYSA-N",null,"C19014","http://www.genome.jp/dbget-bin/www_bget?C19014",{"$nulls":3},285.06222213,"Prothoate","InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)","QTXHFDHVLBDJIO-UHFFFAOYSA-N","InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)","QTXHFDHVLBDJIO-UHFFFAOYSA-N",0,1,0,16774,"http://pubchem.ncbi.nlm.nih.gov/compound/16774","chebi///wikidata","Prothoate///Fostion///Oleofac///Prothoat///Telefos///FAC (pesticide)///TRIMETHOATE///American cyanamid 18682///Protoat (Hungarian)///FAC 20///FAK 40///Isopropyl 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16723///NSC-16723///SBB071517///ZINC01747302///AKOS015889366///MCULE-8012481252///3, 6,6'-dihydroxy-5,5'-dimethoxy-///AK193939///OR065772///OR151998///AB0109462///TX-012168///FT-0688576///R2324///ST51038383///I01-18295///[1,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///[1,1'-Biphenyl]-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy- (8CI)///3-(3-formyl-6-hydroxy-5-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde///6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarbaldehyde #///(1,1'-Biphenyl)-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy- (9CI)",null,83555,{"$nulls":3},"C16H14O6","HMDB32245","http://www.hmdb.ca/metabolites/HMDB32245",null,"InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3","NSTQUZVZBUTVPY-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"Dehydrodivanillin","InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3","NSTQUZVZBUTVPY-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3","NSTQUZVZBUTVPY-UHFFFAOYSA-N",0,1,0,95086,"http://pubchem.ncbi.nlm.nih.gov/compound/95086","hmdb","Dehydrodivanillin///5,5'-Bivanillin///Divanillin///2092-49-1///6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarbaldehyde///UNII-29PYY1H4BT///3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde///6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarboxaldehyde///21466-86-4///5,5-Bisvanillin///AC1L3TJR///AC1Q6QDE///bmse010019///29PYY1H4BT///CHEMBL41304///SCHEMBL1487492///CTK8D4591///NSTQUZVZBUTVPY-UHFFFAOYSA-N///NSC16723///ZINC1747302///AR-1G5882///NSC 16723///NSC-16723///SBB071517///ZINC01747302///AKOS015889366///MCULE-8012481252///3, 6,6'-dihydroxy-5,5'-dimethoxy-///AK193939///OR065772///OR151998///AB0109462///TX-012168///FT-0688576///R2324///ST51038383///I01-18295///[1,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///[1,1'-Biphenyl]-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-///3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy- (8CI)///3-(3-formyl-6-hydroxy-5-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde///6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarbaldehyde #///(1,1'-Biphenyl)-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy- (9CI)",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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[303,4.9121615,1930389,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.226062774658203, 1747.7615966796875), (67.054725646972656, 1980.0439453125), (68.569313049316406, 2081.57177734375), (68.99786376953125, 10933.658203125), (77.602554321289062, 2100.5341796875), (86.395118713378906, 1857.446044921875), (95.049774169921875, 2689.287109375), (95.08551025390625, 2655.1796875), (99.044898986816406, 2922.685546875), (105.07089996337891, 2259.984375), (107.04952239990234, 5134.271484375), (109.02877044677734, 4509.6943359375), (118.06523895263672, 2513.469482421875), (121.02873992919922, 430900.6875), (122.03185272216797, 8748.9599609375), (123.08043670654297, 2571.399169921875), (129.24740600585938, 2419.873779296875), (129.59898376464844, 2349.90771484375), (130.06552124023438, 56597.23828125), (137.05995178222656, 37699.28125), (141.05488586425781, 52406.32421875), (143.88941955566406, 2553.20947265625), (144.04457092285156, 114603.8984375), (145.02900695800781, 2798.531494140625), (145.04783630371094, 4317.18603515625), (147.04478454589844, 3917.775634765625), (149.06024169921875, 2787.798583984375), (151.07534790039062, 3009.33251953125), (158.06028747558594, 109477.328125), (159.06317138671875, 5166.45556640625), (163.03916931152344, 144128.890625), (164.04261779785156, 4649.19873046875), (167.03411865234375, 617750.6875), (168.03741455078125, 24227.623046875), (169.00704956054688, 2274.57568359375), (177.05488586425781, 3292.906982421875), (181.04928588867188, 2991.524169921875), (183.08047485351562, 4177.1669921875), (186.0555419921875, 5717.5576171875), (194.99520874023438, 15276.046875), (212.91033935546875, 2077.111328125), (218.0107421875, 18621.693359375), (226.89555358886719, 3464.342041015625), (229.08645629882812, 5229.0517578125), (239.0230712890625, 3317.400146484375), (257.081298828125, 5411.03662109375), (261.14633178710938, 2786.89794921875), (262.177734375, 4850.41748046875), (271.09683227539062, 5007.56201171875), (273.11306762695312, 2784.871337890625), (275.1181640625, 14465.3603515625), (280.011962890625, 9642.9814453125), (280.86898803710938, 3503.8525390625), (287.07647705078125, 3595.05908203125), (302.10379028320312, 30526.529296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BVPTZDRKEDPTOX-WBMJQRKESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00355582204734,"BVPTZDRKEDPTOX-WBMJQRKESA-N",12625,"CHEBI:66625","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66625","A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",{"$nulls":6},302.079038168,"Nidulalin A","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3","BVPTZDRKEDPTOX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",0,1,0,9926413,"http://pubchem.ncbi.nlm.nih.gov/compound/9926413","chebi","Nidulalin A///CHEMBL91382///CHEBI:66625///F390///methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate///MEGxm0_000109///BDBM50081427///(4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-xanthene-4a-carboxylic acid methyl ester///162901-86-2",null,12625,"CHEBI:66625","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66625","A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",{"$nulls":6},302.079038168,"Nidulalin A","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3","BVPTZDRKEDPTOX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1","BVPTZDRKEDPTOX-WBMJQRKESA-N",0,1,0,9926413,"http://pubchem.ncbi.nlm.nih.gov/compound/9926413","chebi","Nidulalin A///CHEMBL91382///CHEBI:66625///F390///methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate///MEGxm0_000109///BDBM50081427///(4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-xanthene-4a-carboxylic acid methyl ester///162901-86-2",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
[303,4.9121615,1930389,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.226062774658203, 1747.7615966796875), (67.054725646972656, 1980.0439453125), (68.569313049316406, 2081.57177734375), (68.99786376953125, 10933.658203125), (77.602554321289062, 2100.5341796875), (86.395118713378906, 1857.446044921875), (95.049774169921875, 2689.287109375), (95.08551025390625, 2655.1796875), (99.044898986816406, 2922.685546875), (105.07089996337891, 2259.984375), (107.04952239990234, 5134.271484375), (109.02877044677734, 4509.6943359375), (118.06523895263672, 2513.469482421875), (121.02873992919922, 430900.6875), (122.03185272216797, 8748.9599609375), (123.08043670654297, 2571.399169921875), (129.24740600585938, 2419.873779296875), (129.59898376464844, 2349.90771484375), (130.06552124023438, 56597.23828125), (137.05995178222656, 37699.28125), (141.05488586425781, 52406.32421875), (143.88941955566406, 2553.20947265625), (144.04457092285156, 114603.8984375), (145.02900695800781, 2798.531494140625), (145.04783630371094, 4317.18603515625), (147.04478454589844, 3917.775634765625), (149.06024169921875, 2787.798583984375), (151.07534790039062, 3009.33251953125), (158.06028747558594, 109477.328125), (159.06317138671875, 5166.45556640625), (163.03916931152344, 144128.890625), (164.04261779785156, 4649.19873046875), (167.03411865234375, 617750.6875), (168.03741455078125, 24227.623046875), (169.00704956054688, 2274.57568359375), (177.05488586425781, 3292.906982421875), (181.04928588867188, 2991.524169921875), (183.08047485351562, 4177.1669921875), (186.0555419921875, 5717.5576171875), (194.99520874023438, 15276.046875), (212.91033935546875, 2077.111328125), (218.0107421875, 18621.693359375), (226.89555358886719, 3464.342041015625), (229.08645629882812, 5229.0517578125), (239.0230712890625, 3317.400146484375), (257.081298828125, 5411.03662109375), (261.14633178710938, 2786.89794921875), (262.177734375, 4850.41748046875), (271.09683227539062, 5007.56201171875), (273.11306762695312, 2784.871337890625), (275.1181640625, 14465.3603515625), (280.011962890625, 9642.9814453125), (280.86898803710938, 3503.8525390625), (287.07647705078125, 3595.05908203125), (302.10379028320312, 30526.529296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VYRIGRQQKUZPEX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00658615264541,"VYRIGRQQKUZPEX-UHFFFAOYSA-N",131885,"CHEBI:65732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65732","A member of the class of  xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"DECUSSATIN","InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N",0,1,0,5378284,"http://pubchem.ncbi.nlm.nih.gov/compound/5378284","chebi","DECUSSATIN///CHEMBL26323///CHEBI:65732///20882-69-3///Deccusatin///AC1NTCOE///1-Hydroxy-3,7,8-trimethoxyxanthen-9-one///SCHEMBL15918485///CTK8H5554///VYRIGRQQKUZPEX-UHFFFAOYSA-N///ZINC6719013///1-Hydroxy-3,7,8-trimethoxyxanthone///BDBM50089690///AKOS001483007///MCULE-6009405861///8-hydroxy-1,2,6-trimethoxyxanthen-9-one///8-Hydroxy-1,2,6-trimethoxy-xanthen-9-one///8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one///1-Hydroxy-3,7,8-trimethoxy-9H-xanthene-9-one///8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one #",null,131885,"CHEBI:65732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65732","A member of the class of  xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna.","C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"DECUSSATIN","InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3","VYRIGRQQKUZPEX-UHFFFAOYSA-N",0,1,0,5378284,"http://pubchem.ncbi.nlm.nih.gov/compound/5378284","chebi","DECUSSATIN///CHEMBL26323///CHEBI:65732///20882-69-3///Deccusatin///AC1NTCOE///1-Hydroxy-3,7,8-trimethoxyxanthen-9-one///SCHEMBL15918485///CTK8H5554///VYRIGRQQKUZPEX-UHFFFAOYSA-N///ZINC6719013///1-Hydroxy-3,7,8-trimethoxyxanthone///BDBM50089690///AKOS001483007///MCULE-6009405861///8-hydroxy-1,2,6-trimethoxyxanthen-9-one///8-Hydroxy-1,2,6-trimethoxy-xanthen-9-one///8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one///1-Hydroxy-3,7,8-trimethoxy-9H-xanthene-9-one///8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one #",null,6187,"WT","WaterND",20072.456448,4858.61517312,4.13131226343,0.00613797805851,"303.0880@2.92",0.103700435536,2.92]
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2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-///HMS2267J05///(-)-HOMOERIODICTYOL with HPLC///MCULE-3324355674///NCGC00180792-01///SMR000440598///(+/-)-5,7,4'-Trihydroxy-3'-methoxyflavanone///BRD-A52154940-001-01-0///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one///69097-98-9",null,31591,{"$nulls":3},"C16H14O6",{"$nulls":3},"InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",{"$nulls":6},302.079038168,"CHEMBL398282","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3","FTODBIPDTXRIGS-UHFFFAOYSA-N",0,1,0,3512637,"http://pubchem.ncbi.nlm.nih.gov/compound/3512637","gnps","CHEMBL398282///ST50331534///107657-60-3///(+/-)-Homoeriodictyol///Homoeriodictol///Homoeriodictyol 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2,3-dihydro-2,5,7-trihydroxy-2-phenyl-, (S)-///2-hydroxypinocembrin///CTK0G4138///106009-52-3///LMPK12140219///ZINC14652567///HE279155",null,63830,{"$nulls":3},"C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2/t15-/m0/s1","KRSTWHCNVMDXQW-HNNXBMFYSA-N",{"$nulls":3},"LMPK12140219","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140219",null,272.068473484,"2beta-5,7-Trihydroxyflavanone","InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2","KRSTWHCNVMDXQW-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2/t15-/m0/s1","KRSTWHCNVMDXQW-HNNXBMFYSA-N",0,1,0,42607887,"http://pubchem.ncbi.nlm.nih.gov/compound/42607887","lipidmaps","2beta-5,7-Trihydroxyflavanone///4H-1-Benzopyran-4-one, 2,3-dihydro-2,5,7-trihydroxy-2-phenyl-, (S)-///2-hydroxypinocembrin///CTK0G4138///106009-52-3///LMPK12140219///ZINC14652567///HE279155",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",null,"C12087","http://www.genome.jp/dbget-bin/www_bget?C12087",null,null,"CPD-6955",272.068473484,"p-Coumaroyltriacetic acid lactone","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2","ZUILKEWVWUKSAO-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",0,1,0,54704424,"http://pubchem.ncbi.nlm.nih.gov/compound/54704424","chebi///metacyc","p-Coumaroyltriacetic acid lactone///CTAL///AC1NQZFK///C12087///SCHEMBL13660633///CHEBI:78023///2-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-4-one///4-Hydroxy-6-[(E)-2-oxo-4-(4-hydroxyphenyl)-3-butenyl]-2H-pyran-2-one///4-hydroxy-6-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-2H-pyran-2-one",null,157067,"CHEBI:78023","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78023","A polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",null,"C12087","http://www.genome.jp/dbget-bin/www_bget?C12087",null,null,"CPD-6955",272.068473484,"p-Coumaroyltriacetic acid lactone","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2","ZUILKEWVWUKSAO-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",0,1,0,54704424,"http://pubchem.ncbi.nlm.nih.gov/compound/54704424","chebi///metacyc","p-Coumaroyltriacetic acid lactone///CTAL///AC1NQZFK///C12087///SCHEMBL13660633///CHEBI:78023///2-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-4-one///4-Hydroxy-6-[(E)-2-oxo-4-(4-hydroxyphenyl)-3-butenyl]-2H-pyran-2-one///4-hydroxy-6-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-2H-pyran-2-one",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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4'.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N",null,"C15567","http://www.genome.jp/dbget-bin/www_bget?C15567",{"$nulls":3},272.068473484,"2,7,4'-TRIHYDROXYISOFLAVANONE","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N",0,1,0,11954208,"http://pubchem.ncbi.nlm.nih.gov/compound/11954208","chebi","2,7,4'-TRIHYDROXYISOFLAVANONE///2,4',7-trihydroxyisoflavanone///2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one///2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one///SCHEMBL571732///CHEBI:52047///C15567",null,145485,"CHEBI:52047","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52047","A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N",null,"C15567","http://www.genome.jp/dbget-bin/www_bget?C15567",{"$nulls":3},272.068473484,"2,7,4'-TRIHYDROXYISOFLAVANONE","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N",0,1,0,11954208,"http://pubchem.ncbi.nlm.nih.gov/compound/11954208","chebi","2,7,4'-TRIHYDROXYISOFLAVANONE///2,4',7-trihydroxyisoflavanone///2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one///2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one///SCHEMBL571732///CHEBI:52047///C15567",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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3247.53759765625), (189.054931640625, 8376.4208984375), (201.16322326660156, 9471.8564453125), (212.20095825195312, 3910.73876953125), (213.09086608886719, 3778.71923828125), (213.12826538085938, 4993.34375), (219.17472839355469, 3879.146728515625), (227.17953491210938, 16647.548828125), (231.06541442871094, 2773.293212890625), (231.13819885253906, 31054.134765625), (232.14106750488281, 10113.6572265625), (233.15322875976562, 13870.7939453125), (241.06062316894531, 2723.392578125), (241.08535766601562, 4694.32568359375), (245.10699462890625, 11868.4765625), (255.17372131347656, 4874.31396484375), (255.2110595703125, 15983.1826171875), (258.0625, 2790.56201171875), (272.0633544921875, 41446.65625), (272.09942626953125, 31501.48828125), (272.16848754882812, 10341.701171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DWNSJXRFYCRZQD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.529276276607,"DWNSJXRFYCRZQD-UHFFFAOYSA-N",25879,{"$nulls":3},"C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140657","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140657",null,272.068473484,"Dihydronorwogonin","InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N",0,1,0,42608113,"http://pubchem.ncbi.nlm.nih.gov/compound/42608113","lipidmaps","Dihydronorwogonin///LMPK12140657",null,25879,{"$nulls":3},"C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140657","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140657",null,272.068473484,"Dihydronorwogonin","InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2","DWNSJXRFYCRZQD-UHFFFAOYSA-N",0,1,0,42608113,"http://pubchem.ncbi.nlm.nih.gov/compound/42608113","lipidmaps","Dihydronorwogonin///LMPK12140657",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
[273,4.2613162,3691199.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.046432495117188, 9754.0068359375), (51.524169921875, 2001.4893798828125), (55.055019378662109, 1802.98828125), (69.070404052734375, 3309.422119140625), (70.681777954101562, 1980.0672607421875), (70.878997802734375, 1948.8426513671875), (79.054908752441406, 9423.62109375), (79.775459289550781, 2052.645751953125), (81.070564270019531, 11522.51171875), (83.086235046386719, 9017.5595703125), (91.054824829101562, 15859.3671875), (93.070442199707031, 4740.13916015625), (95.086265563964844, 16104.26171875), (97.028884887695312, 2191.345458984375), (105.07046508789062, 8922.13671875), (107.04983520507812, 19459.1171875), (107.08582305908203, 10057.412109375), (108.05309295654297, 2849.158935546875), (109.10151672363281, 13415.5185546875), (117.07018280029297, 2425.89306640625), (119.04949951171875, 34467.875), (119.08576202392578, 11979.87890625), (121.02842712402344, 2498.97802734375), (121.06513977050781, 3230.367431640625), (123.04471588134766, 17381.8046875), (126.79972076416016, 2177.5), (131.04971313476562, 4865.771484375), (131.08580017089844, 2604.97705078125), (132.0528564453125, 2448.804443359375), (133.0650634765625, 2821.65869140625), (133.10166931152344, 5567.4619140625), (135.11692810058594, 9269.037109375), (137.06069946289062, 3691.85107421875), (143.08578491210938, 3471.85400390625), (145.10133361816406, 11430.9912109375), (147.04425048828125, 303828.0), (147.11708068847656, 9446.123046875), (148.04762268066406, 14429.2900390625), (151.03900146484375, 4691.2373046875), (153.01838684082031, 511246.3125), (154.02171325683594, 22548.9453125), (157.10186767578125, 4703.591796875), (159.11647033691406, 3994.17041015625), (160.07534790039062, 2554.67138671875), (161.04212951660156, 2510.515380859375), (161.13212585449219, 4798.30029296875), (163.14804077148438, 3141.400390625), (171.02888488769531, 21221.55078125), (171.11746215820312, 3057.088134765625), (175.22952270507812, 2194.720703125), (179.03407287597656, 4322.9580078125), (185.13258361816406, 3247.53759765625), (189.054931640625, 8376.4208984375), (201.16322326660156, 9471.8564453125), (212.20095825195312, 3910.73876953125), (213.09086608886719, 3778.71923828125), (213.12826538085938, 4993.34375), (219.17472839355469, 3879.146728515625), (227.17953491210938, 16647.548828125), (231.06541442871094, 2773.293212890625), (231.13819885253906, 31054.134765625), (232.14106750488281, 10113.6572265625), (233.15322875976562, 13870.7939453125), (241.06062316894531, 2723.392578125), (241.08535766601562, 4694.32568359375), (245.10699462890625, 11868.4765625), (255.17372131347656, 4874.31396484375), (255.2110595703125, 15983.1826171875), (258.0625, 2790.56201171875), (272.0633544921875, 41446.65625), (272.09942626953125, 31501.48828125), (272.16848754882812, 10341.701171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JEMYKUYJBVJCLK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000400540410643,"JEMYKUYJBVJCLK-UHFFFAOYSA-N",172498,null,null,"No description","C9H12N4O6",{"$nulls":3},"InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N",{"$nulls":6},272.075684104,"Untitled","InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N","InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172498,null,null,"No description","C9H12N4O6",{"$nulls":3},"InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N",{"$nulls":6},272.075684104,"Untitled","InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N","InChI=1S/C9H12N4O6/c14-2-5-6(15)7(16)9(19-5)12-8-4(13(17)18)1-10-3-11-8/h1,3,5-7,9,14-16H,2H2,(H,10,11,12)","JEMYKUYJBVJCLK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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9754.0068359375), (51.524169921875, 2001.4893798828125), (55.055019378662109, 1802.98828125), (69.070404052734375, 3309.422119140625), (70.681777954101562, 1980.0672607421875), (70.878997802734375, 1948.8426513671875), (79.054908752441406, 9423.62109375), (79.775459289550781, 2052.645751953125), (81.070564270019531, 11522.51171875), (83.086235046386719, 9017.5595703125), (91.054824829101562, 15859.3671875), (93.070442199707031, 4740.13916015625), (95.086265563964844, 16104.26171875), (97.028884887695312, 2191.345458984375), (105.07046508789062, 8922.13671875), (107.04983520507812, 19459.1171875), (107.08582305908203, 10057.412109375), (108.05309295654297, 2849.158935546875), (109.10151672363281, 13415.5185546875), (117.07018280029297, 2425.89306640625), (119.04949951171875, 34467.875), (119.08576202392578, 11979.87890625), (121.02842712402344, 2498.97802734375), (121.06513977050781, 3230.367431640625), (123.04471588134766, 17381.8046875), (126.79972076416016, 2177.5), (131.04971313476562, 4865.771484375), (131.08580017089844, 2604.97705078125), (132.0528564453125, 2448.804443359375), (133.0650634765625, 2821.65869140625), (133.10166931152344, 5567.4619140625), (135.11692810058594, 9269.037109375), (137.06069946289062, 3691.85107421875), (143.08578491210938, 3471.85400390625), (145.10133361816406, 11430.9912109375), (147.04425048828125, 303828.0), (147.11708068847656, 9446.123046875), (148.04762268066406, 14429.2900390625), (151.03900146484375, 4691.2373046875), (153.01838684082031, 511246.3125), (154.02171325683594, 22548.9453125), (157.10186767578125, 4703.591796875), (159.11647033691406, 3994.17041015625), (160.07534790039062, 2554.67138671875), (161.04212951660156, 2510.515380859375), (161.13212585449219, 4798.30029296875), (163.14804077148438, 3141.400390625), (171.02888488769531, 21221.55078125), (171.11746215820312, 3057.088134765625), (175.22952270507812, 2194.720703125), (179.03407287597656, 4322.9580078125), (185.13258361816406, 3247.53759765625), (189.054931640625, 8376.4208984375), (201.16322326660156, 9471.8564453125), (212.20095825195312, 3910.73876953125), (213.09086608886719, 3778.71923828125), (213.12826538085938, 4993.34375), (219.17472839355469, 3879.146728515625), (227.17953491210938, 16647.548828125), (231.06541442871094, 2773.293212890625), (231.13819885253906, 31054.134765625), (232.14106750488281, 10113.6572265625), (233.15322875976562, 13870.7939453125), (241.06062316894531, 2723.392578125), (241.08535766601562, 4694.32568359375), (245.10699462890625, 11868.4765625), (255.17372131347656, 4874.31396484375), (255.2110595703125, 15983.1826171875), (258.0625, 2790.56201171875), (272.0633544921875, 41446.65625), (272.09942626953125, 31501.48828125), (272.16848754882812, 10341.701171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHXCFNZULGNWRA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000287009425532,"BHXCFNZULGNWRA-UHFFFAOYSA-N",9125,{"$nulls":3},"C12H14N2O2S","HMDB38637","http://www.hmdb.ca/metabolites/HMDB38637",null,"InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N",{"$nulls":6},250.077598688,"Methoxybrassitin","InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N","InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N",0,1,0,13993677,"http://pubchem.ncbi.nlm.nih.gov/compound/13993677","hmdb","Methoxybrassitin///Carbamothioic acid, [(1-methoxy-1H-indol-3-yl)methyl]-, S-methyl ester///113900-63-3///ACMC-20mjak///CTK0C8380///NSC732274///NSC-732274///HE297662///N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide///Methoxybrassitin,(1-Methoxy-1H-indol-3-ylmethyl)-thiocarbami c acid S-methyl ester",null,9125,{"$nulls":3},"C12H14N2O2S","HMDB38637","http://www.hmdb.ca/metabolites/HMDB38637",null,"InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N",{"$nulls":6},250.077598688,"Methoxybrassitin","InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N","InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)","BHXCFNZULGNWRA-UHFFFAOYSA-N",0,1,0,13993677,"http://pubchem.ncbi.nlm.nih.gov/compound/13993677","hmdb","Methoxybrassitin///Carbamothioic acid, [(1-methoxy-1H-indol-3-yl)methyl]-, S-methyl ester///113900-63-3///ACMC-20mjak///CTK0C8380///NSC732274///NSC-732274///HE297662///N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide///Methoxybrassitin,(1-Methoxy-1H-indol-3-ylmethyl)-thiocarbami c acid S-methyl ester",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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[273,3.133596,3255488.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.046550750732422, 4417.69091796875), (50.054821014404297, 3848.979736328125), (53.441074371337891, 1910.261474609375), (55.055248260498047, 25854.421875), (57.034271240234375, 4240.2724609375), (59.05010986328125, 16160.7578125), (59.061256408691406, 3545.660400390625), (61.162029266357422, 2316.091064453125), (63.769515991210938, 2179.788330078125), (68.280220031738281, 10150.3623046875), (68.283905029296875, 4049.68994140625), (68.9979248046875, 3260.14453125), (69.070793151855469, 59008.22265625), (72.081657409667969, 33797.4765625), (73.065589904785156, 13510.8984375), (74.097320556640625, 2816.98828125), (82.813766479492188, 2201.4697265625), (83.049873352050781, 25056.509765625), (86.097160339355469, 50754.7109375), (91.054885864257812, 3237.124755859375), (94.269882202148438, 2147.583251953125), (95.049949645996094, 2420.782958984375), (97.065399169921875, 12080.912109375), (98.060447692871094, 2202.7744140625), (101.06027221679688, 80213.375), (105.58858489990234, 2306.26025390625), (107.04958343505859, 10276.28515625), (114.09169769287109, 9492.4228515625), (115.07590484619141, 67878.1015625), (118.08658599853516, 25396.681640625), (119.04978942871094, 31195.248046875), (121.06496429443359, 3473.730224609375), (123.04454040527344, 15727.0458984375), (128.10733032226562, 10104.8701171875), (130.06544494628906, 3050.4580078125), (131.08171081542969, 3793.970458984375), (132.10208129882812, 40151.12109375), (141.10279846191406, 4618.3310546875), (142.08648681640625, 72075.25), (144.08087158203125, 13678.99609375), (147.04428100585938, 262355.78125), (148.04730224609375, 11945.734375), (151.03880310058594, 3849.96533203125), (153.01850891113281, 470373.59375), (154.02212524414062, 15823.8857421875), (156.10250854492188, 37608.94140625), (171.029296875, 39046.06640625), (179.03431701660156, 11286.5263671875), (189.05458068847656, 2390.369140625), (217.542236328125, 2426.93115234375), (227.17559814453125, 49954.30859375), (231.06573486328125, 3595.66015625), (232.07107543945312, 10552.7119140625), (255.17144775390625, 30381.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AYMYWHCQALZEGT-ORCRQEGFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0139304071356,"AYMYWHCQALZEGT-ORCRQEGFSA-N",6754,"CHEBI:3237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3237","A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+","AYMYWHCQALZEGT-ORCRQEGFSA-N",null,"C08578","http://www.genome.jp/dbget-bin/www_bget?C08578","LMPK12120111","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120111","BUTEIN",272.068473484,"butein","InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H","AYMYWHCQALZEGT-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+","AYMYWHCQALZEGT-ORCRQEGFSA-N",0,1,0,5281222,"http://pubchem.ncbi.nlm.nih.gov/compound/5281222","enzo///metacyc///chebi///gnps///wikidata///lipidmaps","butein///2',3,4,4'-Tetrahydroxychalcone///487-52-5///2',4',3,4-Tetrahydroxychalcone///3,4,2',4'-Tetrahydroxychalcone///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one///CHEBI:3237///CHEMBL128000///1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///EINECS 207-659-5///2&prime;,4&prime;,3,4-Tetrahydroxychalcone///ST50331397///Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI)///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one///21849-70-7///AC1NQY7L///UNII-4WVS5M0LGF///4WVS5M0LGF///B178_SIGMA///SCHEMBL139243///3,4,2',4'-Tetrahydroxychalone///3,4,2'',4''-tetrahydroxychalone///BDBM50042949///DNC007119///HSCI1_000162///LMPK12120111///NSC652892///ZINC12428433///(E)-2',3,4,4'-terahydroxychalcone///CCG-208298///NSC-652892///NCGC00163519-01///4CN-1171///KB-75822///OR062550///OR187331///OR273248///LS-123867///LS-175098///B3803///FT-0663936///W1236///C08578///BRD-K17497770-001-01-0///3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone///(E)-3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone///2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-///(2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///(E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-",null,6754,"CHEBI:3237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3237","A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+","AYMYWHCQALZEGT-ORCRQEGFSA-N",null,"C08578","http://www.genome.jp/dbget-bin/www_bget?C08578","LMPK12120111","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120111","BUTEIN",272.068473484,"butein","InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H","AYMYWHCQALZEGT-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+","AYMYWHCQALZEGT-ORCRQEGFSA-N",0,1,0,5281222,"http://pubchem.ncbi.nlm.nih.gov/compound/5281222","enzo///metacyc///chebi///gnps///wikidata///lipidmaps","butein///2',3,4,4'-Tetrahydroxychalcone///487-52-5///2',4',3,4-Tetrahydroxychalcone///3,4,2',4'-Tetrahydroxychalcone///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one///CHEBI:3237///CHEMBL128000///1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///EINECS 207-659-5///2&prime;,4&prime;,3,4-Tetrahydroxychalcone///ST50331397///Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI)///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one///21849-70-7///AC1NQY7L///UNII-4WVS5M0LGF///4WVS5M0LGF///B178_SIGMA///SCHEMBL139243///3,4,2',4'-Tetrahydroxychalone///3,4,2'',4''-tetrahydroxychalone///BDBM50042949///DNC007119///HSCI1_000162///LMPK12120111///NSC652892///ZINC12428433///(E)-2',3,4,4'-terahydroxychalcone///CCG-208298///NSC-652892///NCGC00163519-01///4CN-1171///KB-75822///OR062550///OR187331///OR273248///LS-123867///LS-175098///B3803///FT-0663936///W1236///C08578///BRD-K17497770-001-01-0///3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone///(E)-3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone///2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-///(2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///(E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one///2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
[273,3.133596,3255488.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.046550750732422, 4417.69091796875), (50.054821014404297, 3848.979736328125), (53.441074371337891, 1910.261474609375), (55.055248260498047, 25854.421875), (57.034271240234375, 4240.2724609375), (59.05010986328125, 16160.7578125), (59.061256408691406, 3545.660400390625), (61.162029266357422, 2316.091064453125), (63.769515991210938, 2179.788330078125), (68.280220031738281, 10150.3623046875), (68.283905029296875, 4049.68994140625), (68.9979248046875, 3260.14453125), (69.070793151855469, 59008.22265625), (72.081657409667969, 33797.4765625), (73.065589904785156, 13510.8984375), (74.097320556640625, 2816.98828125), (82.813766479492188, 2201.4697265625), (83.049873352050781, 25056.509765625), (86.097160339355469, 50754.7109375), (91.054885864257812, 3237.124755859375), (94.269882202148438, 2147.583251953125), (95.049949645996094, 2420.782958984375), (97.065399169921875, 12080.912109375), (98.060447692871094, 2202.7744140625), (101.06027221679688, 80213.375), (105.58858489990234, 2306.26025390625), (107.04958343505859, 10276.28515625), (114.09169769287109, 9492.4228515625), (115.07590484619141, 67878.1015625), (118.08658599853516, 25396.681640625), (119.04978942871094, 31195.248046875), (121.06496429443359, 3473.730224609375), (123.04454040527344, 15727.0458984375), (128.10733032226562, 10104.8701171875), (130.06544494628906, 3050.4580078125), (131.08171081542969, 3793.970458984375), (132.10208129882812, 40151.12109375), (141.10279846191406, 4618.3310546875), (142.08648681640625, 72075.25), (144.08087158203125, 13678.99609375), (147.04428100585938, 262355.78125), (148.04730224609375, 11945.734375), (151.03880310058594, 3849.96533203125), (153.01850891113281, 470373.59375), (154.02212524414062, 15823.8857421875), (156.10250854492188, 37608.94140625), (171.029296875, 39046.06640625), (179.03431701660156, 11286.5263671875), (189.05458068847656, 2390.369140625), (217.542236328125, 2426.93115234375), (227.17559814453125, 49954.30859375), (231.06573486328125, 3595.66015625), (232.07107543945312, 10552.7119140625), (255.17144775390625, 30381.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZUILKEWVWUKSAO-ZZXKWVIFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0547664872798,"ZUILKEWVWUKSAO-ZZXKWVIFSA-N",157067,"CHEBI:78023","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78023","A polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",null,"C12087","http://www.genome.jp/dbget-bin/www_bget?C12087",null,null,"CPD-6955",272.068473484,"p-Coumaroyltriacetic acid lactone","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2","ZUILKEWVWUKSAO-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",0,1,0,54704424,"http://pubchem.ncbi.nlm.nih.gov/compound/54704424","chebi///metacyc","p-Coumaroyltriacetic acid lactone///CTAL///AC1NQZFK///C12087///SCHEMBL13660633///CHEBI:78023///2-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-4-one///4-Hydroxy-6-[(E)-2-oxo-4-(4-hydroxyphenyl)-3-butenyl]-2H-pyran-2-one///4-hydroxy-6-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-2H-pyran-2-one",null,157067,"CHEBI:78023","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78023","A polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",null,"C12087","http://www.genome.jp/dbget-bin/www_bget?C12087",null,null,"CPD-6955",272.068473484,"p-Coumaroyltriacetic acid lactone","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2","ZUILKEWVWUKSAO-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+","ZUILKEWVWUKSAO-ZZXKWVIFSA-N",0,1,0,54704424,"http://pubchem.ncbi.nlm.nih.gov/compound/54704424","chebi///metacyc","p-Coumaroyltriacetic acid lactone///CTAL///AC1NQZFK///C12087///SCHEMBL13660633///CHEBI:78023///2-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-4-one///4-Hydroxy-6-[(E)-2-oxo-4-(4-hydroxyphenyl)-3-butenyl]-2H-pyran-2-one///4-hydroxy-6-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-2H-pyran-2-one",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
[273,3.133596,3255488.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.046550750732422, 4417.69091796875), (50.054821014404297, 3848.979736328125), (53.441074371337891, 1910.261474609375), (55.055248260498047, 25854.421875), (57.034271240234375, 4240.2724609375), (59.05010986328125, 16160.7578125), (59.061256408691406, 3545.660400390625), (61.162029266357422, 2316.091064453125), (63.769515991210938, 2179.788330078125), (68.280220031738281, 10150.3623046875), (68.283905029296875, 4049.68994140625), (68.9979248046875, 3260.14453125), (69.070793151855469, 59008.22265625), (72.081657409667969, 33797.4765625), (73.065589904785156, 13510.8984375), (74.097320556640625, 2816.98828125), (82.813766479492188, 2201.4697265625), (83.049873352050781, 25056.509765625), (86.097160339355469, 50754.7109375), (91.054885864257812, 3237.124755859375), (94.269882202148438, 2147.583251953125), (95.049949645996094, 2420.782958984375), (97.065399169921875, 12080.912109375), (98.060447692871094, 2202.7744140625), (101.06027221679688, 80213.375), (105.58858489990234, 2306.26025390625), (107.04958343505859, 10276.28515625), (114.09169769287109, 9492.4228515625), (115.07590484619141, 67878.1015625), (118.08658599853516, 25396.681640625), (119.04978942871094, 31195.248046875), (121.06496429443359, 3473.730224609375), (123.04454040527344, 15727.0458984375), (128.10733032226562, 10104.8701171875), (130.06544494628906, 3050.4580078125), (131.08171081542969, 3793.970458984375), (132.10208129882812, 40151.12109375), (141.10279846191406, 4618.3310546875), (142.08648681640625, 72075.25), (144.08087158203125, 13678.99609375), (147.04428100585938, 262355.78125), (148.04730224609375, 11945.734375), (151.03880310058594, 3849.96533203125), (153.01850891113281, 470373.59375), (154.02212524414062, 15823.8857421875), (156.10250854492188, 37608.94140625), (171.029296875, 39046.06640625), (179.03431701660156, 11286.5263671875), (189.05458068847656, 2390.369140625), (217.542236328125, 2426.93115234375), (227.17559814453125, 49954.30859375), (231.06573486328125, 3595.66015625), (232.07107543945312, 10552.7119140625), (255.17144775390625, 30381.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YACUBWOKTPOMNW-UKRRQHHQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00964032817434,"YACUBWOKTPOMNW-UKRRQHHQSA-N",145511,"CHEBI:63325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63325","A hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1","YACUBWOKTPOMNW-UKRRQHHQSA-N",null,"C15567","http://www.genome.jp/dbget-bin/www_bget?C15567",null,null,"2-HYDROXYISOFLAVANONE",272.068473484,"(2R,3S)-2,4',7-trihydroxyisoflavanone","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1","YACUBWOKTPOMNW-UKRRQHHQSA-N",0,1,0,11459958,"http://pubchem.ncbi.nlm.nih.gov/compound/11459958","chebi///metacyc","(2R,3S)-2,4',7-trihydroxyisoflavanone///(2R,3S)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one///CHEBI:63325",null,145511,"CHEBI:63325","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63325","A hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively.","C15H12O5",{"$nulls":3},"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1","YACUBWOKTPOMNW-UKRRQHHQSA-N",null,"C15567","http://www.genome.jp/dbget-bin/www_bget?C15567",null,null,"2-HYDROXYISOFLAVANONE",272.068473484,"(2R,3S)-2,4',7-trihydroxyisoflavanone","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H","YACUBWOKTPOMNW-UHFFFAOYSA-N","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1","YACUBWOKTPOMNW-UKRRQHHQSA-N",0,1,0,11459958,"http://pubchem.ncbi.nlm.nih.gov/compound/11459958","chebi///metacyc","(2R,3S)-2,4',7-trihydroxyisoflavanone///(2R,3S)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one///CHEBI:63325",null,1146,"WT","WaterND",-1057878.6664,369676.933925,-2.86163016764,0.0287402638155,"273.0863@2.45",0.214797640983,2.45]
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0.00054857990946]",0.00670821151515,"BTJXBZZBBNNTOV-UHFFFAOYSA-N",12042,{"$nulls":3},"C17H22O2","HMDB30431","http://www.hmdb.ca/metabolites/HMDB30431",null,"InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N",{"$nulls":6},258.161979944,"Linalyl benzoate","InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N",0,1,0,31353,"http://pubchem.ncbi.nlm.nih.gov/compound/31353","hmdb","Linalyl benzoate///126-64-7///Linalylbenzoate///Linalol benzoate///Linalool, benzoate///Benzoic acid linalool ester///3,7-dimethylocta-1,6-dien-3-yl benzoate///BENZOIC ACID, LINALYL ESTER///1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate///FEMA No. 2638///1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate///EINECS 204-796-2///NSC 71926///3,7-Dimethyl-1,6-octadien-3-yl benzoate///AI3-24279///1,6-Octadien-3-ol,3,7-dimethyl-, 3-benzoate///1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate///4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate///AC1L1LGN///ACMC-1BX87///DSSTox_CID_27191///DSSTox_RID_82187///DSSTox_GSID_47191///3,6-octadien-3-yl benzoate///SCHEMBL309150///W263818_ALDRICH///1, 3,7-dimethyl-, benzoate///CHEMBL3185292///CTK4B5283///BTJXBZZBBNNTOV-UHFFFAOYSA-N///NSC71926///Tox21_302668///6405AF///NSC-71926///WLN: 1Y1&U3X1&1U1&OVR///AKOS025294242///LS-2883///NCGC00256750-01///AN-22980///CAS-126-64-7///OR030381///OR211359///DB-007616///TC-020949///FT-0600319///(1,5-dimethyl-1-vinyl-hex-4-enyl) benzoate///4-Hexen-1-ol,5-dimethyl-1-vinyl-, benzoate///3B1-000812",null,12042,{"$nulls":3},"C17H22O2","HMDB30431","http://www.hmdb.ca/metabolites/HMDB30431",null,"InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N",{"$nulls":6},258.161979944,"Linalyl benzoate","InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3","BTJXBZZBBNNTOV-UHFFFAOYSA-N",0,1,0,31353,"http://pubchem.ncbi.nlm.nih.gov/compound/31353","hmdb","Linalyl benzoate///126-64-7///Linalylbenzoate///Linalol benzoate///Linalool, benzoate///Benzoic acid linalool ester///3,7-dimethylocta-1,6-dien-3-yl benzoate///BENZOIC ACID, LINALYL ESTER///1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate///FEMA No. 2638///1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate///EINECS 204-796-2///NSC 71926///3,7-Dimethyl-1,6-octadien-3-yl benzoate///AI3-24279///1,6-Octadien-3-ol,3,7-dimethyl-, 3-benzoate///1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate///4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate///AC1L1LGN///ACMC-1BX87///DSSTox_CID_27191///DSSTox_RID_82187///DSSTox_GSID_47191///3,6-octadien-3-yl benzoate///SCHEMBL309150///W263818_ALDRICH///1, 3,7-dimethyl-, benzoate///CHEMBL3185292///CTK4B5283///BTJXBZZBBNNTOV-UHFFFAOYSA-N///NSC71926///Tox21_302668///6405AF///NSC-71926///WLN: 1Y1&U3X1&1U1&OVR///AKOS025294242///LS-2883///NCGC00256750-01///AN-22980///CAS-126-64-7///OR030381///OR211359///DB-007616///TC-020949///FT-0600319///(1,5-dimethyl-1-vinyl-hex-4-enyl) benzoate///4-Hexen-1-ol,5-dimethyl-1-vinyl-, benzoate///3B1-000812",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
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3426.681884765625), (82.029319763183594, 2739.603759765625), (85.028396606445312, 1967.802490234375), (90.947906494140625, 3256.03369140625), (91.054840087890625, 3680.874755859375), (100.07593536376953, 3628.90234375), (103.05455780029297, 3694.210205078125), (105.07049560546875, 28859.578125), (106.06545257568359, 8716.5908203125), (107.04965972900391, 75326.65625), (109.06481170654297, 2058.741455078125), (117.10237884521484, 2966.057861328125), (118.08602905273438, 2774.98193359375), (119.04955291748047, 8407.439453125), (120.08130645751953, 3314.25341796875), (121.06501770019531, 2211.76708984375), (131.04949951171875, 10219.845703125), (133.06495666503906, 65543.796875), (134.06024169921875, 310509.34375), (134.09646606445312, 11820.0576171875), (135.06365966796875, 11308.0390625), (136.06201171875, 9939.228515625), (136.07559204101562, 2800.533203125), (136.67147827148438, 2208.008056640625), (146.06034851074219, 3032.5068359375), (147.04443359375, 40058.265625), (148.07560729980469, 46110.828125), (158.06024169921875, 10762.1796875), (176.07070922851562, 44114.9453125), (177.0733642578125, 2931.654296875), (180.06524658203125, 2269.275390625), (180.88923645019531, 8440.150390625), (197.890869140625, 8587.7177734375), (208.88339233398438, 4966.72705078125), (215.90118408203125, 4872.337890625), (226.89382934570312, 15178.1533203125), (227.47633361816406, 2225.741943359375), (234.95246887207031, 2617.037353515625), (235.14439392089844, 104020.2578125), (236.147216796875, 10394.0869140625), (239.91874694824219, 3581.02490234375), (257.96926879882812, 2306.373779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OYOQKMOWUDVWCR-RYUDHWBXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0162398945315,"OYOQKMOWUDVWCR-RYUDHWBXSA-N",91394,"CHEBI:75007","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75007","A dipeptide formed from L-tyrosine and L-valine residues.","C14H20N2O4",{"$nulls":3},"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",{"$nulls":6},280.14230712,"L-tyrosyl-L-valine","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",0,1,0,7009560,"http://pubchem.ncbi.nlm.nih.gov/compound/7009560","chebi","L-tyrosyl-L-valine///17355-09-8///Tyrosylvaline///Tyrosyl-Valine///L-Tyr-L-Val///L-Valine, L-tyrosyl-///H-TYR-VAL-OH///CHEBI:75007///CTK0H4315///YV///ZINC2384780///AKOS010421664///AJ-35118///AK-61102///(S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-3-methylbutanoic acid",null,91394,"CHEBI:75007","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75007","A dipeptide formed from L-tyrosine and L-valine residues.","C14H20N2O4",{"$nulls":3},"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",{"$nulls":6},280.14230712,"L-tyrosyl-L-valine","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",0,1,0,7009560,"http://pubchem.ncbi.nlm.nih.gov/compound/7009560","chebi","L-tyrosyl-L-valine///17355-09-8///Tyrosylvaline///Tyrosyl-Valine///L-Tyr-L-Val///L-Valine, L-tyrosyl-///H-TYR-VAL-OH///CHEBI:75007///CTK0H4315///YV///ZINC2384780///AKOS010421664///AJ-35118///AK-61102///(S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-3-methylbutanoic acid",null,4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
[281,2.1481351,2423036.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935192108154297, 4567.27978515625), (56.871574401855469, 1851.1484375), (58.066116333007812, 92829.546875), (59.071262359619141, 2668.614501953125), (59.07391357421875, 51631.41015625), (60.081737518310547, 150989.03125), (64.358940124511719, 1962.2340087890625), (72.093505859375, 2021.6092529296875), (72.937705993652344, 3426.681884765625), (82.029319763183594, 2739.603759765625), (85.028396606445312, 1967.802490234375), (90.947906494140625, 3256.03369140625), (91.054840087890625, 3680.874755859375), (100.07593536376953, 3628.90234375), (103.05455780029297, 3694.210205078125), (105.07049560546875, 28859.578125), (106.06545257568359, 8716.5908203125), (107.04965972900391, 75326.65625), (109.06481170654297, 2058.741455078125), (117.10237884521484, 2966.057861328125), (118.08602905273438, 2774.98193359375), (119.04955291748047, 8407.439453125), (120.08130645751953, 3314.25341796875), (121.06501770019531, 2211.76708984375), (131.04949951171875, 10219.845703125), (133.06495666503906, 65543.796875), (134.06024169921875, 310509.34375), (134.09646606445312, 11820.0576171875), (135.06365966796875, 11308.0390625), (136.06201171875, 9939.228515625), (136.07559204101562, 2800.533203125), (136.67147827148438, 2208.008056640625), (146.06034851074219, 3032.5068359375), (147.04443359375, 40058.265625), (148.07560729980469, 46110.828125), (158.06024169921875, 10762.1796875), (176.07070922851562, 44114.9453125), (177.0733642578125, 2931.654296875), (180.06524658203125, 2269.275390625), (180.88923645019531, 8440.150390625), (197.890869140625, 8587.7177734375), (208.88339233398438, 4966.72705078125), (215.90118408203125, 4872.337890625), (226.89382934570312, 15178.1533203125), (227.47633361816406, 2225.741943359375), (234.95246887207031, 2617.037353515625), (235.14439392089844, 104020.2578125), (236.147216796875, 10394.0869140625), (239.91874694824219, 3581.02490234375), (257.96926879882812, 2306.373779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPCHZECKYCDVSA-WEVVVXLNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0168764198442,"VPCHZECKYCDVSA-WEVVVXLNSA-N",129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
[281,2.1481351,2423036.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935192108154297, 4567.27978515625), (56.871574401855469, 1851.1484375), (58.066116333007812, 92829.546875), (59.071262359619141, 2668.614501953125), (59.07391357421875, 51631.41015625), (60.081737518310547, 150989.03125), (64.358940124511719, 1962.2340087890625), (72.093505859375, 2021.6092529296875), (72.937705993652344, 3426.681884765625), (82.029319763183594, 2739.603759765625), (85.028396606445312, 1967.802490234375), (90.947906494140625, 3256.03369140625), (91.054840087890625, 3680.874755859375), (100.07593536376953, 3628.90234375), (103.05455780029297, 3694.210205078125), (105.07049560546875, 28859.578125), (106.06545257568359, 8716.5908203125), (107.04965972900391, 75326.65625), (109.06481170654297, 2058.741455078125), (117.10237884521484, 2966.057861328125), (118.08602905273438, 2774.98193359375), (119.04955291748047, 8407.439453125), (120.08130645751953, 3314.25341796875), (121.06501770019531, 2211.76708984375), (131.04949951171875, 10219.845703125), (133.06495666503906, 65543.796875), (134.06024169921875, 310509.34375), (134.09646606445312, 11820.0576171875), (135.06365966796875, 11308.0390625), (136.06201171875, 9939.228515625), (136.07559204101562, 2800.533203125), (136.67147827148438, 2208.008056640625), (146.06034851074219, 3032.5068359375), (147.04443359375, 40058.265625), (148.07560729980469, 46110.828125), (158.06024169921875, 10762.1796875), (176.07070922851562, 44114.9453125), (177.0733642578125, 2931.654296875), (180.06524658203125, 2269.275390625), (180.88923645019531, 8440.150390625), (197.890869140625, 8587.7177734375), (208.88339233398438, 4966.72705078125), (215.90118408203125, 4872.337890625), (226.89382934570312, 15178.1533203125), (227.47633361816406, 2225.741943359375), (234.95246887207031, 2617.037353515625), (235.14439392089844, 104020.2578125), (236.147216796875, 10394.0869140625), (239.91874694824219, 3581.02490234375), (257.96926879882812, 2306.373779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLXPZGZUVCDNGK-XBXARRHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0115549415319,"HLXPZGZUVCDNGK-XBXARRHUSA-N",42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
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0.00054857990946]",0.0579006535269,"OQFHJKZVOALSPV-UHFFFAOYSA-N",89296,{"$nulls":3},"C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",{"$nulls":6},280.14632988,"4-O-Methylhonokiol","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",0,1,0,155160,"http://pubchem.ncbi.nlm.nih.gov/compound/155160","wikidata","4-O-Methylhonokiol///METHYLHONOKIOL///4-methoxyhonokiol///CHEMBL89700///68592-15-4///Magreth-14a///NSC293101///4'-O-Methylhonokiol///AC1L4DQF///4'-O-methylhonokiol, MH///SCHEMBL12391677///CTK5C8246///HONOKIOL MONO-METHYL ETHER///ZINC1566147///BDBM50295926///DNC009852///NSC-293101///OR149072///5,3''-Diallyl-4''-methoxy-biphenyl-2-ol///4-allyl-2-(3-allyl-4-methoxy-phenyl)phenol///2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol///(1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-///4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL",null,89296,{"$nulls":3},"C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",{"$nulls":6},280.14632988,"4-O-Methylhonokiol","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",0,1,0,155160,"http://pubchem.ncbi.nlm.nih.gov/compound/155160","wikidata","4-O-Methylhonokiol///METHYLHONOKIOL///4-methoxyhonokiol///CHEMBL89700///68592-15-4///Magreth-14a///NSC293101///4'-O-Methylhonokiol///AC1L4DQF///4'-O-methylhonokiol, MH///SCHEMBL12391677///CTK5C8246///HONOKIOL MONO-METHYL ETHER///ZINC1566147///BDBM50295926///DNC009852///NSC-293101///OR149072///5,3''-Diallyl-4''-methoxy-biphenyl-2-ol///4-allyl-2-(3-allyl-4-methoxy-phenyl)phenol///2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol///(1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-///4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
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[281,2.1242842,1851969.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.066207885742188, 13552.50390625), (59.074062347412109, 3543.21533203125), (60.081809997558594, 39446.23046875), (78.670242309570312, 2195.010986328125), (100.06810760498047, 1774.8311767578125), (103.80648803710938, 2164.608154296875), (107.04969024658203, 15698.099609375), (118.68904113769531, 2349.065673828125), (121.05583953857422, 2084.3388671875), (133.06507873535156, 9622.76953125), (134.06045532226562, 52570.9921875), (146.4501953125, 2171.4169921875), (148.07588195800781, 3837.33349609375), (149.02284240722656, 2830.89794921875), (149.9644775390625, 2506.563232421875), (150.02658081054688, 3543.135986328125), (175.06640625, 2686.4609375), (176.07177734375, 18059.02734375), (180.88894653320312, 8917.896484375), (197.89085388183594, 4610.744140625), (200.91905212402344, 2116.471923828125), (208.88336181640625, 32960.6171875), (226.89410400390625, 51855.4140625), (227.89549255371094, 2383.369384765625), (235.14476013183594, 129586.3359375), (236.14924621582031, 4353.83203125), (239.91973876953125, 13277.7978515625), (248.11563110351562, 2593.755126953125), (252.87380981445312, 8857.4892578125), (257.92959594726562, 4220.3271484375), (263.9063720703125, 11974.3662109375), (280.86907958984375, 21108.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OYOQKMOWUDVWCR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.029123344107,"OYOQKMOWUDVWCR-UHFFFAOYSA-N",91405,{"$nulls":3},"C14H20N2O4","HMDB29118","http://www.hmdb.ca/metabolites/HMDB29118",null,"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"TYR-VAL","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N",0,1,0,14767562,"http://pubchem.ncbi.nlm.nih.gov/compound/14767562","hmdb","TYR-VAL///Tyrosylvaline///2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid///OYOQKMOWUDVWCR-UHFFFAOYSA-N///YV///AM005401",null,91405,{"$nulls":3},"C14H20N2O4","HMDB29118","http://www.hmdb.ca/metabolites/HMDB29118",null,"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"TYR-VAL","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N",0,1,0,14767562,"http://pubchem.ncbi.nlm.nih.gov/compound/14767562","hmdb","TYR-VAL///Tyrosylvaline///2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid///OYOQKMOWUDVWCR-UHFFFAOYSA-N///YV///AM005401",null,4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
[281,2.1242842,1851969.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.066207885742188, 13552.50390625), (59.074062347412109, 3543.21533203125), (60.081809997558594, 39446.23046875), (78.670242309570312, 2195.010986328125), (100.06810760498047, 1774.8311767578125), (103.80648803710938, 2164.608154296875), (107.04969024658203, 15698.099609375), (118.68904113769531, 2349.065673828125), (121.05583953857422, 2084.3388671875), (133.06507873535156, 9622.76953125), (134.06045532226562, 52570.9921875), (146.4501953125, 2171.4169921875), (148.07588195800781, 3837.33349609375), (149.02284240722656, 2830.89794921875), (149.9644775390625, 2506.563232421875), (150.02658081054688, 3543.135986328125), (175.06640625, 2686.4609375), (176.07177734375, 18059.02734375), (180.88894653320312, 8917.896484375), (197.89085388183594, 4610.744140625), (200.91905212402344, 2116.471923828125), (208.88336181640625, 32960.6171875), (226.89410400390625, 51855.4140625), (227.89549255371094, 2383.369384765625), (235.14476013183594, 129586.3359375), (236.14924621582031, 4353.83203125), (239.91973876953125, 13277.7978515625), (248.11563110351562, 2593.755126953125), (252.87380981445312, 8857.4892578125), (257.92959594726562, 4220.3271484375), (263.9063720703125, 11974.3662109375), (280.86907958984375, 21108.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLXPZGZUVCDNGK-XBXARRHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00387861418108,"HLXPZGZUVCDNGK-XBXARRHUSA-N",42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,4.43]
[281,2.1242842,1851969.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.066207885742188, 13552.50390625), (59.074062347412109, 3543.21533203125), (60.081809997558594, 39446.23046875), (78.670242309570312, 2195.010986328125), (100.06810760498047, 1774.8311767578125), (103.80648803710938, 2164.608154296875), (107.04969024658203, 15698.099609375), (118.68904113769531, 2349.065673828125), (121.05583953857422, 2084.3388671875), (133.06507873535156, 9622.76953125), (134.06045532226562, 52570.9921875), (146.4501953125, 2171.4169921875), (148.07588195800781, 3837.33349609375), (149.02284240722656, 2830.89794921875), (149.9644775390625, 2506.563232421875), (150.02658081054688, 3543.135986328125), (175.06640625, 2686.4609375), (176.07177734375, 18059.02734375), (180.88894653320312, 8917.896484375), (197.89085388183594, 4610.744140625), (200.91905212402344, 2116.471923828125), (208.88336181640625, 32960.6171875), (226.89410400390625, 51855.4140625), (227.89549255371094, 2383.369384765625), (235.14476013183594, 129586.3359375), (236.14924621582031, 4353.83203125), (239.91973876953125, 13277.7978515625), (248.11563110351562, 2593.755126953125), (252.87380981445312, 8857.4892578125), (257.92959594726562, 4220.3271484375), (263.9063720703125, 11974.3662109375), (280.86907958984375, 21108.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QIBDHPGCTQWVTR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000283428766649,"QIBDHPGCTQWVTR-UHFFFAOYSA-N",100261,{"$nulls":3},"C15H13N5","HMDB61055","http://www.hmdb.ca/metabolites/HMDB61055",null,"InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N",{"$nulls":6},263.117095416,"7-[3-(Ethylamino)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile","InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N","InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N",0,1,0,90688312,"http://pubchem.ncbi.nlm.nih.gov/compound/90688312","hmdb","7-[3-(Ethylamino)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile",null,100261,{"$nulls":3},"C15H13N5","HMDB61055","http://www.hmdb.ca/metabolites/HMDB61055",null,"InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N",{"$nulls":6},263.117095416,"7-[3-(Ethylamino)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile","InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N","InChI=1S/C15H13N5/c1-2-17-13-5-3-4-11(8-13)14-6-7-18-15-12(9-16)10-19-20(14)15/h3-8,10,17H,2H2,1H3","QIBDHPGCTQWVTR-UHFFFAOYSA-N",0,1,0,90688312,"http://pubchem.ncbi.nlm.nih.gov/compound/90688312","hmdb","7-[3-(Ethylamino)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
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(209.88389587402344, 2510.57861328125), (214.89364624023438, 4299.0185546875), (215.90080261230469, 9603.115234375), (226.89405822753906, 127931.203125), (227.89610290527344, 8632.5791015625), (235.14457702636719, 144873.078125), (236.14564514160156, 7698.541015625), (239.91896057128906, 9194.5810546875), (243.86738586425781, 4330.64794921875), (248.11630249023438, 22324.703125), (252.87344360351562, 4109.763671875), (254.88789367675781, 3723.811767578125), (257.9305419921875, 5284.53466796875), (263.9049072265625, 29240.048828125), (280.86813354492188, 57002.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OQFHJKZVOALSPV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00202429073395,"OQFHJKZVOALSPV-UHFFFAOYSA-N",89296,{"$nulls":3},"C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",{"$nulls":6},280.14632988,"4-O-Methylhonokiol","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",0,1,0,155160,"http://pubchem.ncbi.nlm.nih.gov/compound/155160","wikidata","4-O-Methylhonokiol///METHYLHONOKIOL///4-methoxyhonokiol///CHEMBL89700///68592-15-4///Magreth-14a///NSC293101///4'-O-Methylhonokiol///AC1L4DQF///4'-O-methylhonokiol, MH///SCHEMBL12391677///CTK5C8246///HONOKIOL MONO-METHYL 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[281,2.1695402,2748398.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.470386505126953, 2053.97509765625), (52.164508819580078, 2327.380859375), (53.489715576171875, 2223.402099609375), (58.066314697265625, 11297.525390625), (59.061126708984375, 4660.623046875), (59.073921203613281, 5566.173828125), (60.078998565673828, 3577.532958984375), (60.081748962402344, 75779.0390625), (63.977130889892578, 1899.076171875), (64.150611877441406, 3451.138916015625), (70.411041259765625, 2539.984375), (72.081443786621094, 9310.5458984375), (77.569648742675781, 2137.257568359375), (85.028953552246094, 3817.741943359375), (105.07048797607422, 3034.005615234375), (107.04939270019531, 15859.333984375), (133.06491088867188, 13471.0390625), (134.060302734375, 88290.4140625), (135.06285095214844, 2474.404541015625), (147.04478454589844, 2795.613525390625), (148.07582092285156, 8920.3388671875), (150.02592468261719, 2153.90380859375), (159.71585083007812, 2295.049560546875), (163.039306640625, 3175.296875), (176.07084655761719, 34136.16015625), (208.8828125, 4418.4423828125), (215.9599609375, 4597.11474609375), (220.09687805175781, 11289.697265625), (226.89372253417969, 11660.3935546875), (235.14442443847656, 188946.125), (236.14736938476562, 20388.060546875), (239.91816711425781, 2705.328369140625), (257.9703369140625, 16562.353515625), (280.86758422851562, 3048.962646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OYOQKMOWUDVWCR-RYUDHWBXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0370070642583,"OYOQKMOWUDVWCR-RYUDHWBXSA-N",91394,"CHEBI:75007","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75007","A dipeptide formed from L-tyrosine and L-valine residues.","C14H20N2O4",{"$nulls":3},"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",{"$nulls":6},280.14230712,"L-tyrosyl-L-valine","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",0,1,0,7009560,"http://pubchem.ncbi.nlm.nih.gov/compound/7009560","chebi","L-tyrosyl-L-valine///17355-09-8///Tyrosylvaline///Tyrosyl-Valine///L-Tyr-L-Val///L-Valine, L-tyrosyl-///H-TYR-VAL-OH///CHEBI:75007///CTK0H4315///YV///ZINC2384780///AKOS010421664///AJ-35118///AK-61102///(S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-3-methylbutanoic acid",null,91394,"CHEBI:75007","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75007","A dipeptide formed from L-tyrosine and L-valine residues.","C14H20N2O4",{"$nulls":3},"InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",{"$nulls":6},280.14230712,"L-tyrosyl-L-valine","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","OYOQKMOWUDVWCR-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OYOQKMOWUDVWCR-RYUDHWBXSA-N",0,1,0,7009560,"http://pubchem.ncbi.nlm.nih.gov/compound/7009560","chebi","L-tyrosyl-L-valine///17355-09-8///Tyrosylvaline///Tyrosyl-Valine///L-Tyr-L-Val///L-Valine, L-tyrosyl-///H-TYR-VAL-OH///CHEBI:75007///CTK0H4315///YV///ZINC2384780///AKOS010421664///AJ-35118///AK-61102///(S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-3-methylbutanoic acid",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
[281,2.1695402,2748398.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.470386505126953, 2053.97509765625), (52.164508819580078, 2327.380859375), (53.489715576171875, 2223.402099609375), (58.066314697265625, 11297.525390625), (59.061126708984375, 4660.623046875), (59.073921203613281, 5566.173828125), (60.078998565673828, 3577.532958984375), (60.081748962402344, 75779.0390625), (63.977130889892578, 1899.076171875), (64.150611877441406, 3451.138916015625), (70.411041259765625, 2539.984375), (72.081443786621094, 9310.5458984375), (77.569648742675781, 2137.257568359375), (85.028953552246094, 3817.741943359375), (105.07048797607422, 3034.005615234375), (107.04939270019531, 15859.333984375), (133.06491088867188, 13471.0390625), (134.060302734375, 88290.4140625), (135.06285095214844, 2474.404541015625), (147.04478454589844, 2795.613525390625), (148.07582092285156, 8920.3388671875), (150.02592468261719, 2153.90380859375), (159.71585083007812, 2295.049560546875), (163.039306640625, 3175.296875), (176.07084655761719, 34136.16015625), (208.8828125, 4418.4423828125), (215.9599609375, 4597.11474609375), (220.09687805175781, 11289.697265625), (226.89372253417969, 11660.3935546875), (235.14442443847656, 188946.125), (236.14736938476562, 20388.060546875), (239.91816711425781, 2705.328369140625), (257.9703369140625, 16562.353515625), (280.86758422851562, 3048.962646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPCHZECKYCDVSA-WEVVVXLNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00638144414603,"VPCHZECKYCDVSA-WEVVVXLNSA-N",129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
[281,2.1695402,2748398.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.470386505126953, 2053.97509765625), (52.164508819580078, 2327.380859375), (53.489715576171875, 2223.402099609375), (58.066314697265625, 11297.525390625), (59.061126708984375, 4660.623046875), (59.073921203613281, 5566.173828125), (60.078998565673828, 3577.532958984375), (60.081748962402344, 75779.0390625), (63.977130889892578, 1899.076171875), (64.150611877441406, 3451.138916015625), (70.411041259765625, 2539.984375), (72.081443786621094, 9310.5458984375), (77.569648742675781, 2137.257568359375), (85.028953552246094, 3817.741943359375), (105.07048797607422, 3034.005615234375), (107.04939270019531, 15859.333984375), (133.06491088867188, 13471.0390625), (134.060302734375, 88290.4140625), (135.06285095214844, 2474.404541015625), (147.04478454589844, 2795.613525390625), (148.07582092285156, 8920.3388671875), (150.02592468261719, 2153.90380859375), (159.71585083007812, 2295.049560546875), (163.039306640625, 3175.296875), (176.07084655761719, 34136.16015625), (208.8828125, 4418.4423828125), (215.9599609375, 4597.11474609375), (220.09687805175781, 11289.697265625), (226.89372253417969, 11660.3935546875), (235.14442443847656, 188946.125), (236.14736938476562, 20388.060546875), (239.91816711425781, 2705.328369140625), (257.9703369140625, 16562.353515625), (280.86758422851562, 3048.962646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLXPZGZUVCDNGK-XBXARRHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00421253097995,"HLXPZGZUVCDNGK-XBXARRHUSA-N",42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,4.43]
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[281,2.1614454,2719639,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.756446838378906, 1922.8048095703125), (55.191638946533203, 1848.6824951171875), (58.066265106201172, 12411.92578125), (59.074058532714844, 5013.76953125), (60.078933715820312, 2474.683349609375), (60.081844329833984, 66016.890625), (61.250572204589844, 1812.714599609375), (69.646293640136719, 2018.87353515625), (72.530708312988281, 2277.474853515625), (75.594703674316406, 2193.853759765625), (82.936279296875, 2109.26611328125), (92.787384033203125, 2128.097900390625), (93.195831298828125, 2382.163330078125), (100.07624816894531, 2585.835693359375), (107.04991912841797, 21465.626953125), (113.27605438232422, 2195.379150390625), (114.97486114501953, 2721.241455078125), (123.82616424560547, 2679.868896484375), (131.04960632324219, 2183.49560546875), (133.06500244140625, 11611.5537109375), (134.06050109863281, 78491.5546875), (148.07673645019531, 9639.0478515625), (150.02700805664062, 4043.69873046875), (176.07109069824219, 36108.95703125), (180.88883972167969, 3399.876708984375), (208.88420104980469, 11311.609375), (214.37165832519531, 1878.73974609375), (226.89447021484375, 26528.443359375), (235.144775390625, 187059.484375), (236.14778137207031, 7990.38671875), (239.92005920410156, 11646.275390625), (252.87185668945312, 4861.228515625), (257.87612915039062, 2804.536376953125), (257.92913818359375, 3684.665283203125), (263.90701293945312, 3393.140625), (265.37399291992188, 2930.557861328125), (280.86874389648438, 13079.31640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VEYJKJORLPYVLO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0425015989705,"VEYJKJORLPYVLO-UHFFFAOYSA-N",127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
[281,2.1614454,2719639,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.756446838378906, 1922.8048095703125), (55.191638946533203, 1848.6824951171875), (58.066265106201172, 12411.92578125), (59.074058532714844, 5013.76953125), (60.078933715820312, 2474.683349609375), (60.081844329833984, 66016.890625), (61.250572204589844, 1812.714599609375), (69.646293640136719, 2018.87353515625), (72.530708312988281, 2277.474853515625), (75.594703674316406, 2193.853759765625), (82.936279296875, 2109.26611328125), (92.787384033203125, 2128.097900390625), (93.195831298828125, 2382.163330078125), (100.07624816894531, 2585.835693359375), (107.04991912841797, 21465.626953125), (113.27605438232422, 2195.379150390625), (114.97486114501953, 2721.241455078125), (123.82616424560547, 2679.868896484375), (131.04960632324219, 2183.49560546875), (133.06500244140625, 11611.5537109375), (134.06050109863281, 78491.5546875), (148.07673645019531, 9639.0478515625), (150.02700805664062, 4043.69873046875), (176.07109069824219, 36108.95703125), (180.88883972167969, 3399.876708984375), (208.88420104980469, 11311.609375), (214.37165832519531, 1878.73974609375), (226.89447021484375, 26528.443359375), (235.144775390625, 187059.484375), (236.14778137207031, 7990.38671875), (239.92005920410156, 11646.275390625), (252.87185668945312, 4861.228515625), (257.87612915039062, 2804.536376953125), (257.92913818359375, 3684.665283203125), (263.90701293945312, 3393.140625), (265.37399291992188, 2930.557861328125), (280.86874389648438, 13079.31640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APPZNNNSVGCTRW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00147765352465,"APPZNNNSVGCTRW-UHFFFAOYSA-N",171712,null,null,"No description","C10H13N7O2",{"$nulls":3},"InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",{"$nulls":6},263.113072656,"Untitled","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",0,0,0,{"$nulls":5},171712,null,null,"No description","C10H13N7O2",{"$nulls":3},"InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",{"$nulls":6},263.113072656,"Untitled","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",0,0,0,{"$nulls":5},4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
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19551.998046875), (91.055099487304688, 8151.236328125), (100.07615661621094, 22362.85546875), (103.05480194091797, 5239.04736328125), (105.0706787109375, 93891.1875), (106.06573486328125, 8981.2744140625), (107.04981994628906, 201748.3125), (108.05349731445312, 4631.79345703125), (108.95879364013672, 5495.6484375), (117.10256195068359, 20344.529296875), (118.08678436279297, 7606.96044921875), (119.04936218261719, 22659.796875), (131.04962158203125, 33898.34765625), (133.06532287597656, 180263.28125), (134.06048583984375, 875911.0625), (135.06365966796875, 31071.568359375), (136.06173706054688, 5939.900390625), (136.07568359375, 6027.181640625), (146.06086730957031, 5614.21435546875), (147.04457092285156, 112073.2265625), (148.07601928710938, 98672.59375), (150.02685546875, 6428.42626953125), (158.06068420410156, 11245.5029296875), (174.10076904296875, 8370.6025390625), (176.07124328613281, 119754.1484375), (177.07418823242188, 5257.40576171875), (178.0859375, 5764.970703125), (180.88850402832031, 27034.6796875), (197.89117431640625, 30471.96875), (208.88331604003906, 11024.3740234375), (213.04103088378906, 5296.775390625), (215.90214538574219, 26625.61328125), (226.89378356933594, 61347.4921875), (235.14466857910156, 283553.3125), (236.14805603027344, 20997.74609375), (263.90579223632812, 28383.048828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PTEUWWFEEPASRM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.29896561423E-4,"PTEUWWFEEPASRM-UHFFFAOYSA-N",96640,{"$nulls":3},"C12H22N2O4",{"$nulls":3},"InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N",{"$nulls":6},258.157957184,"LORBAMATE","InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N","InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N",0,1,0,32322,"http://pubchem.ncbi.nlm.nih.gov/compound/32322","wikidata","LORBAMATE///Abbott 19957///Abbott-19957///24353-88-6///Lorbamatum [INN-Latin]///Lorbamato [INN-Spanish]///NSC136659///NSC 136659///BRN 2854471///NCGC00160592-01///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)///C12H22N2O4///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate///2-Methyl-2-propyl-1,3-propanediol carbamate cyclopropylcarbamate///1,3-Propanediol, 2-methyl-2-propyl-, carbamate, cyclopropylcarbamate///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate ester///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate, carbamate ester///Carbamic acid, cyclopropyl-, 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester///Lorbamatum///Lorbamato///Lorbamate (USAN/INN)///Lorbamate [USAN:INN]///AC1L1NFU///AC1Q2UIW///DSSTox_CID_26246///DSSTox_RID_81473///DSSTox_GSID_46246///SCHEMBL125068///CHEMBL2106702///Tox21_111921///AKOS024334378///MCULE-2291921012///NSC-136659///OR246801///CAS-24353-88-6///LS-120631///D04777///[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-cyclopropylcarbamate///[2-(carbamoyloxymethyl)-2-methylpentyl] N-cyclopropylcarbamate///(2-{[(cyclopropylcarbamoyl)oxy]methyl}-2-methylpentyl) carbamate///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate (ester)///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate///Carbamic acid, cyclopropyl-, {2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl} ester///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (7CI)///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester) (8CI)",null,96640,{"$nulls":3},"C12H22N2O4",{"$nulls":3},"InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N",{"$nulls":6},258.157957184,"LORBAMATE","InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N","InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)","PTEUWWFEEPASRM-UHFFFAOYSA-N",0,1,0,32322,"http://pubchem.ncbi.nlm.nih.gov/compound/32322","wikidata","LORBAMATE///Abbott 19957///Abbott-19957///24353-88-6///Lorbamatum [INN-Latin]///Lorbamato [INN-Spanish]///NSC136659///NSC 136659///BRN 2854471///NCGC00160592-01///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)///C12H22N2O4///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate///2-Methyl-2-propyl-1,3-propanediol carbamate cyclopropylcarbamate///1,3-Propanediol, 2-methyl-2-propyl-, carbamate, cyclopropylcarbamate///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate ester///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate, carbamate ester///Carbamic acid, cyclopropyl-, 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester///Lorbamatum///Lorbamato///Lorbamate (USAN/INN)///Lorbamate [USAN:INN]///AC1L1NFU///AC1Q2UIW///DSSTox_CID_26246///DSSTox_RID_81473///DSSTox_GSID_46246///SCHEMBL125068///CHEMBL2106702///Tox21_111921///AKOS024334378///MCULE-2291921012///NSC-136659///OR246801///CAS-24353-88-6///LS-120631///D04777///[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-cyclopropylcarbamate///[2-(carbamoyloxymethyl)-2-methylpentyl] N-cyclopropylcarbamate///(2-{[(cyclopropylcarbamoyl)oxy]methyl}-2-methylpentyl) carbamate///2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate (ester)///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate///Carbamic acid, cyclopropyl-, {2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl} ester///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (7CI)///Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester) (8CI)",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
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[281,2.1037641,2091868.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935428619384766, 1913.3662109375), (58.066249847412109, 8399.2646484375), (59.073974609375, 3377.57666015625), (60.079120635986328, 2854.7978515625), (60.081832885742188, 50723.68359375), (72.937896728515625, 3321.188720703125), (73.385055541992188, 2032.1263427734375), (75.645973205566406, 1970.69091796875), (80.777244567871094, 2416.4951171875), (85.817611694335938, 2370.4462890625), (85.841438293457031, 2294.2802734375), (105.07050323486328, 3593.09423828125), (107.04983520507812, 13260.5205078125), (133.06510925292969, 8845.4091796875), (134.05117797851562, 2754.368896484375), (134.06060791015625, 60462.7421875), (141.44186401367188, 2133.460693359375), (148.07614135742188, 4516.81787109375), (149.02336120605469, 4967.89306640625), (150.02754211425781, 3803.5556640625), (170.39361572265625, 2126.361083984375), (176.07142639160156, 26295.5), (180.888427734375, 19358.177734375), (191.33950805664062, 2257.005615234375), (194.01564025878906, 2418.247802734375), (197.89155578613281, 15607.0458984375), (208.88362121582031, 57954.890625), (209.88484191894531, 3378.668701171875), (214.89385986328125, 2766.83984375), (215.90226745605469, 4726.05908203125), (220.35173034667969, 2487.1884765625), (226.89422607421875, 104467.921875), (227.89643859863281, 4264.19921875), (231.13230895996094, 2138.97900390625), (235.14482116699219, 144875.078125), (236.14866638183594, 8889.9794921875), (239.91993713378906, 11675.5732421875), (245.22782897949219, 2994.615234375), (254.88894653320312, 2327.1767578125), (257.92861938476562, 3796.7685546875), (263.90542602539062, 29833.2421875), (280.86834716796875, 45485.37890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLXPZGZUVCDNGK-XBXARRHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00286264605823,"HLXPZGZUVCDNGK-XBXARRHUSA-N",42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
[281,2.1037641,2091868.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935428619384766, 1913.3662109375), (58.066249847412109, 8399.2646484375), (59.073974609375, 3377.57666015625), (60.079120635986328, 2854.7978515625), (60.081832885742188, 50723.68359375), (72.937896728515625, 3321.188720703125), (73.385055541992188, 2032.1263427734375), (75.645973205566406, 1970.69091796875), (80.777244567871094, 2416.4951171875), (85.817611694335938, 2370.4462890625), (85.841438293457031, 2294.2802734375), (105.07050323486328, 3593.09423828125), (107.04983520507812, 13260.5205078125), (133.06510925292969, 8845.4091796875), (134.05117797851562, 2754.368896484375), (134.06060791015625, 60462.7421875), (141.44186401367188, 2133.460693359375), (148.07614135742188, 4516.81787109375), (149.02336120605469, 4967.89306640625), (150.02754211425781, 3803.5556640625), (170.39361572265625, 2126.361083984375), (176.07142639160156, 26295.5), (180.888427734375, 19358.177734375), (191.33950805664062, 2257.005615234375), (194.01564025878906, 2418.247802734375), (197.89155578613281, 15607.0458984375), (208.88362121582031, 57954.890625), (209.88484191894531, 3378.668701171875), (214.89385986328125, 2766.83984375), (215.90226745605469, 4726.05908203125), (220.35173034667969, 2487.1884765625), (226.89422607421875, 104467.921875), (227.89643859863281, 4264.19921875), (231.13230895996094, 2138.97900390625), (235.14482116699219, 144875.078125), (236.14866638183594, 8889.9794921875), (239.91993713378906, 11675.5732421875), (245.22782897949219, 2994.615234375), (254.88894653320312, 2327.1767578125), (257.92861938476562, 3796.7685546875), (263.90542602539062, 29833.2421875), (280.86834716796875, 45485.37890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPGOTSORDNBMHP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00637224960241,"WPGOTSORDNBMHP-UHFFFAOYSA-N",135971,{"$nulls":3},"C12H16F3NO2",{"$nulls":3},"InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N",{"$nulls":6},263.113313412,"Racemic DOTFM","InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N","InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N",0,1,0,10400521,"http://pubchem.ncbi.nlm.nih.gov/compound/10400521","wikidata","Racemic DOTFM///CHEMBL6620///2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-1-methyl-ethylamine///DOTFM///SCHEMBL14655679///BDBM50038370///DNC013660///OR144654///2,5-dimethoxy-4-trifluoromethylamphetamine///159277-07-3",null,135971,{"$nulls":3},"C12H16F3NO2",{"$nulls":3},"InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N",{"$nulls":6},263.113313412,"Racemic DOTFM","InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N","InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3","WPGOTSORDNBMHP-UHFFFAOYSA-N",0,1,0,10400521,"http://pubchem.ncbi.nlm.nih.gov/compound/10400521","wikidata","Racemic DOTFM///CHEMBL6620///2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-1-methyl-ethylamine///DOTFM///SCHEMBL14655679///BDBM50038370///DNC013660///OR144654///2,5-dimethoxy-4-trifluoromethylamphetamine///159277-07-3",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
[281,2.1037641,2091868.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935428619384766, 1913.3662109375), (58.066249847412109, 8399.2646484375), (59.073974609375, 3377.57666015625), (60.079120635986328, 2854.7978515625), (60.081832885742188, 50723.68359375), (72.937896728515625, 3321.188720703125), (73.385055541992188, 2032.1263427734375), (75.645973205566406, 1970.69091796875), (80.777244567871094, 2416.4951171875), (85.817611694335938, 2370.4462890625), (85.841438293457031, 2294.2802734375), (105.07050323486328, 3593.09423828125), (107.04983520507812, 13260.5205078125), (133.06510925292969, 8845.4091796875), (134.05117797851562, 2754.368896484375), (134.06060791015625, 60462.7421875), (141.44186401367188, 2133.460693359375), (148.07614135742188, 4516.81787109375), (149.02336120605469, 4967.89306640625), (150.02754211425781, 3803.5556640625), (170.39361572265625, 2126.361083984375), (176.07142639160156, 26295.5), (180.888427734375, 19358.177734375), (191.33950805664062, 2257.005615234375), (194.01564025878906, 2418.247802734375), (197.89155578613281, 15607.0458984375), (208.88362121582031, 57954.890625), (209.88484191894531, 3378.668701171875), (214.89385986328125, 2766.83984375), (215.90226745605469, 4726.05908203125), (220.35173034667969, 2487.1884765625), (226.89422607421875, 104467.921875), (227.89643859863281, 4264.19921875), (231.13230895996094, 2138.97900390625), (235.14482116699219, 144875.078125), (236.14866638183594, 8889.9794921875), (239.91993713378906, 11675.5732421875), (245.22782897949219, 2994.615234375), (254.88894653320312, 2327.1767578125), (257.92861938476562, 3796.7685546875), (263.90542602539062, 29833.2421875), (280.86834716796875, 45485.37890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HAASBDMHPOSVOU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00164877176337,"HAASBDMHPOSVOU-UHFFFAOYSA-N",39459,"CHEBI:107414","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107414",null,"C15H13N5",{"$nulls":3},"InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N",{"$nulls":6},263.117095416,"AC1LST76","InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N","InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N",0,1,0,1470982,"http://pubchem.ncbi.nlm.nih.gov/compound/1470982","chebi","AC1LST76///MCULE-1066462150///2-[3-(4-cyanoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile",null,39459,"CHEBI:107414","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107414",null,"C15H13N5",{"$nulls":3},"InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N",{"$nulls":6},263.117095416,"AC1LST76","InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N","InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3","HAASBDMHPOSVOU-UHFFFAOYSA-N",0,1,0,1470982,"http://pubchem.ncbi.nlm.nih.gov/compound/1470982","chebi","AC1LST76///MCULE-1066462150///2-[3-(4-cyanoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
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0.00054857990946]",0.234109276539,"VEYJKJORLPYVLO-UHFFFAOYSA-N",127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,4.43]
[281,2.15428,3419332.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.888469696044922, 2139.556884765625), (57.5731201171875, 2089.39208984375), (58.063888549804688, 2998.47314453125), (58.066398620605469, 10040.5302734375), (59.061347961425781, 16528.048828125), (59.074005126953125, 3056.733154296875), (60.081707000732422, 47938.52734375), (63.957244873046875, 2232.875732421875), (64.150543212890625, 4241.71533203125), (70.410858154296875, 2172.822265625), (72.08172607421875, 8395.880859375), (72.730422973632812, 2546.251708984375), (74.060768127441406, 3679.873046875), (78.295082092285156, 1921.6258544921875), (84.044921875, 9980.1611328125), (84.127578735351562, 2931.07958984375), (85.029083251953125, 2251.807861328125), (85.947586059570312, 2335.279052734375), (87.055221557617188, 2416.6708984375), (90.601615905761719, 2199.103515625), (95.919746398925781, 2341.55908203125), (107.04943084716797, 17212.650390625), (115.08680725097656, 3922.712158203125), (116.09046936035156, 2463.6103515625), (118.08670043945312, 4639.85107421875), (130.04983520507812, 3781.236083984375), (133.06452941894531, 5184.29345703125), (134.06021118164062, 68302.953125), (136.06190490722656, 31583.4296875), (146.06013488769531, 10335.33984375), (147.04415893554688, 4189.8310546875), (148.07554626464844, 10795.19140625), (158.06039428710938, 4640.4453125), (159.06765747070312, 24851.525390625), (160.07539367675781, 2618.432861328125), (168.47850036621094, 2699.89599609375), (174.09979248046875, 2497.144287109375), (175.06315612792969, 21751.681640625), (176.07048034667969, 30172.236328125), (178.08660888671875, 3185.752685546875), (188.09439086914062, 64305.62109375), (188.59567260742188, 4635.07373046875), (195.59420776367188, 12432.091796875), (203.22807312011719, 2368.74462890625), (208.88386535644531, 3881.96728515625), (220.06010437011719, 2979.31494140625), (226.89364624023438, 10166.2451171875), (235.1441650390625, 216517.125), (236.14752197265625, 22749.38671875), (239.91859436035156, 2426.423583984375), (245.60877990722656, 2976.962158203125), (248.11602783203125, 35918.29296875), (273.1280517578125, 5764.595703125), (280.13784790039062, 4297.732421875), (280.868408203125, 8851.908203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_APPZNNNSVGCTRW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0044143898289,"APPZNNNSVGCTRW-UHFFFAOYSA-N",171712,null,null,"No description","C10H13N7O2",{"$nulls":3},"InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",{"$nulls":6},263.113072656,"Untitled","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",0,0,0,{"$nulls":5},171712,null,null,"No description","C10H13N7O2",{"$nulls":3},"InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",{"$nulls":6},263.113072656,"Untitled","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N","InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)","APPZNNNSVGCTRW-UHFFFAOYSA-N",0,0,0,{"$nulls":5},4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
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8851.908203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OLUQMFYBNOJBQQ-UVTDQMKNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.58957999652E-3,"OLUQMFYBNOJBQQ-UVTDQMKNSA-N",88248,{"$nulls":3},"C17H22O2",{"$nulls":3},"InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-","OLUQMFYBNOJBQQ-UVTDQMKNSA-N",{"$nulls":3},"LMFA05000029","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000029",null,258.161979944,"1,9Z,16-heptadecatrien-4,6-diyn-3,8-diol","InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2","OLUQMFYBNOJBQQ-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-","OLUQMFYBNOJBQQ-UVTDQMKNSA-N",0,1,0,5283281,"http://pubchem.ncbi.nlm.nih.gov/compound/5283281","lipidmaps","1,9Z,16-heptadecatrien-4,6-diyn-3,8-diol///heptadeca-1,9Z,16-trien-4,6-diyn-3,8-diol///AC1NR1XE///CHEMBL464448///LMFA05000029///(Z)-1,9,16-Heptadecatriene-4,6-diyne-3,8-diol///(9Z)-heptadeca-1,9,16-trien-4,6-diyne-3,8-diol",null,88248,{"$nulls":3},"C17H22O2",{"$nulls":3},"InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-","OLUQMFYBNOJBQQ-UVTDQMKNSA-N",{"$nulls":3},"LMFA05000029","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000029",null,258.161979944,"1,9Z,16-heptadecatrien-4,6-diyn-3,8-diol","InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2","OLUQMFYBNOJBQQ-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-","OLUQMFYBNOJBQQ-UVTDQMKNSA-N",0,1,0,5283281,"http://pubchem.ncbi.nlm.nih.gov/compound/5283281","lipidmaps","1,9Z,16-heptadecatrien-4,6-diyn-3,8-diol///heptadeca-1,9Z,16-trien-4,6-diyn-3,8-diol///AC1NR1XE///CHEMBL464448///LMFA05000029///(Z)-1,9,16-Heptadecatriene-4,6-diyne-3,8-diol///(9Z)-heptadeca-1,9,16-trien-4,6-diyne-3,8-diol",null,4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
[281,2.1771317,3133076.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.892314910888672, 2467.639404296875), (58.066116333007812, 13792.52734375), (59.061141967773438, 3740.57275390625), (59.073902130126953, 9683.8798828125), (60.081733703613281, 74958.0390625), (60.76104736328125, 2317.3056640625), (70.411026000976562, 2027.274169921875), (72.081489562988281, 5530.3046875), (79.639053344726562, 2322.56298828125), (85.029350280761719, 2274.678955078125), (107.04956817626953, 17011.5234375), (133.06513977050781, 15745.5888671875), (134.060302734375, 88063.1171875), (135.06376647949219, 5281.4091796875), (147.04443359375, 2656.567626953125), (148.07545471191406, 10692.3671875), (174.10038757324219, 2444.413818359375), (175.06278991699219, 4858.89453125), (176.07075500488281, 31418.693359375), (234.95248413085938, 2391.873291015625), (235.144287109375, 201583.078125), (236.14772033691406, 19674.248046875), (246.04051208496094, 2739.80517578125), (248.11610412597656, 9515.8544921875), (257.968017578125, 4307.41552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VEYJKJORLPYVLO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0527473800584,"VEYJKJORLPYVLO-UHFFFAOYSA-N",127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,127004,{"$nulls":3},"C14H20N2O4","HMDB29139","http://www.hmdb.ca/metabolites/HMDB29139",null,"InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",{"$nulls":6},280.14230712,"Val-Tyr","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)","VEYJKJORLPYVLO-UHFFFAOYSA-N",0,1,0,4065033,"http://pubchem.ncbi.nlm.nih.gov/compound/4065033","hmdb","Val-Tyr///Valyltyrosine///AC1N3HYH///V5626_SIGMA///AC1Q1O33///SCHEMBL4273365///VEYJKJORLPYVLO-UHFFFAOYSA-N///VY///AKOS010402863///AM022066///LT00772393///ST50410871///2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid///2-[(2-amino-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid///(2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid",null,4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,4.43]
[281,2.1771317,3133076.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.892314910888672, 2467.639404296875), (58.066116333007812, 13792.52734375), (59.061141967773438, 3740.57275390625), (59.073902130126953, 9683.8798828125), (60.081733703613281, 74958.0390625), (60.76104736328125, 2317.3056640625), (70.411026000976562, 2027.274169921875), (72.081489562988281, 5530.3046875), (79.639053344726562, 2322.56298828125), (85.029350280761719, 2274.678955078125), (107.04956817626953, 17011.5234375), (133.06513977050781, 15745.5888671875), (134.060302734375, 88063.1171875), (135.06376647949219, 5281.4091796875), (147.04443359375, 2656.567626953125), (148.07545471191406, 10692.3671875), (174.10038757324219, 2444.413818359375), (175.06278991699219, 4858.89453125), (176.07075500488281, 31418.693359375), (234.95248413085938, 2391.873291015625), (235.144287109375, 201583.078125), (236.14772033691406, 19674.248046875), (246.04051208496094, 2739.80517578125), (248.11610412597656, 9515.8544921875), (257.968017578125, 4307.41552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLXPZGZUVCDNGK-XBXARRHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00435074341605,"HLXPZGZUVCDNGK-XBXARRHUSA-N",42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,42699,"CHEBI:70699","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70699","A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.","C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",{"$nulls":6},280.14632988,"CHEBI:70699","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2","HLXPZGZUVCDNGK-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+","HLXPZGZUVCDNGK-XBXARRHUSA-N",0,1,0,44560848,"http://pubchem.ncbi.nlm.nih.gov/compound/44560848","chebi","CHEBI:70699///CHEMBL461084///1-(4-Hydroxyphenyl)-7-phenyl-6-heptene-3-one///(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
[281,2.1771317,3133076.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.892314910888672, 2467.639404296875), (58.066116333007812, 13792.52734375), (59.061141967773438, 3740.57275390625), (59.073902130126953, 9683.8798828125), (60.081733703613281, 74958.0390625), (60.76104736328125, 2317.3056640625), (70.411026000976562, 2027.274169921875), (72.081489562988281, 5530.3046875), (79.639053344726562, 2322.56298828125), (85.029350280761719, 2274.678955078125), (107.04956817626953, 17011.5234375), (133.06513977050781, 15745.5888671875), (134.060302734375, 88063.1171875), (135.06376647949219, 5281.4091796875), (147.04443359375, 2656.567626953125), (148.07545471191406, 10692.3671875), (174.10038757324219, 2444.413818359375), (175.06278991699219, 4858.89453125), (176.07075500488281, 31418.693359375), (234.95248413085938, 2391.873291015625), (235.144287109375, 201583.078125), (236.14772033691406, 19674.248046875), (246.04051208496094, 2739.80517578125), (248.11610412597656, 9515.8544921875), (257.968017578125, 4307.41552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMFPNEPXYCTKHU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00621602570617,"RMFPNEPXYCTKHU-UHFFFAOYSA-N",198594,null,null,"No description","C14H17NO4",{"$nulls":3},"InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N",{"$nulls":6},263.115758024,"Untitled","InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N","InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},198594,null,null,"No description","C14H17NO4",{"$nulls":3},"InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N",{"$nulls":6},263.115758024,"Untitled","InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N","InChI=1S/C14H17NO4/c1-14(10-16,18-2)7-8-19-13(17)12-5-3-11(9-15)4-6-12/h3-6,16H,7-8,10H2,1-2H3","RMFPNEPXYCTKHU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},4791,"WT","WaterND",-341797.697643,84568.2445646,-4.04167899432,0.00678979075147,"281.1426@4.78",0.109830849857,4.78]
[281,2.1771317,3133076.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.892314910888672, 2467.639404296875), (58.066116333007812, 13792.52734375), (59.061141967773438, 3740.57275390625), (59.073902130126953, 9683.8798828125), (60.081733703613281, 74958.0390625), (60.76104736328125, 2317.3056640625), (70.411026000976562, 2027.274169921875), (72.081489562988281, 5530.3046875), (79.639053344726562, 2322.56298828125), (85.029350280761719, 2274.678955078125), (107.04956817626953, 17011.5234375), (133.06513977050781, 15745.5888671875), (134.060302734375, 88063.1171875), (135.06376647949219, 5281.4091796875), (147.04443359375, 2656.567626953125), (148.07545471191406, 10692.3671875), (174.10038757324219, 2444.413818359375), (175.06278991699219, 4858.89453125), (176.07075500488281, 31418.693359375), (234.95248413085938, 2391.873291015625), (235.144287109375, 201583.078125), (236.14772033691406, 19674.248046875), (246.04051208496094, 2739.80517578125), (248.11610412597656, 9515.8544921875), (257.968017578125, 4307.41552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MZUIODFZFFPDDR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.7122583539e-05,"MZUIODFZFFPDDR-UHFFFAOYSA-N",{"$nulls":60},4700,"WT","WaterND",-256851.944048,78890.8869513,-3.25578725216,0.0173400834588,"281.1423@4.43",0.181847684134,4.43]
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0.00054857990946]",0.0124809300782,"VPCHZECKYCDVSA-WEVVVXLNSA-N",129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,129587,{"$nulls":3},"C19H20O2","HMDB33295","http://www.hmdb.ca/metabolites/HMDB33295",null,"InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",{"$nulls":6},280.14632988,"(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2","VPCHZECKYCDVSA-UHFFFAOYSA-N","InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+","VPCHZECKYCDVSA-WEVVVXLNSA-N",0,1,0,45783180,"http://pubchem.ncbi.nlm.nih.gov/compound/45783180","hmdb","(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE///ZINC14504375///MCULE-6768973291///LP061949///7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one///1-Phenyl-7-(4-hydroxyphenyl)-4-heptene-3-one///(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-heptene-3-one",null,4750,"WT","WaterND",-393661.945339,102453.158567,-3.8423602634,0.00853545224998,"281.1423@4.53",0.12675202233,4.53]
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(145.05009460449219, 2964.8681640625), (146.05963134765625, 2250.6337890625), (147.04412841796875, 32207.91796875), (148.07611083984375, 27744.216796875), (158.06072998046875, 3391.564453125), (162.05520629882812, 2765.422607421875), (175.06304931640625, 12642.439453125), (176.07119750976562, 33247.328125), (179.05413818359375, 2302.322021484375), (180.88812255859375, 14060.0537109375), (194.48356628417969, 2121.481689453125), (196.40373229980469, 2296.092529296875), (197.89128112792969, 15734.1826171875), (198.89830017089844, 2683.856201171875), (203.93966674804688, 2594.4033203125), (208.88371276855469, 18399.814453125), (211.13323974609375, 2229.7734375), (215.90188598632812, 12829.76953125), (226.89369201660156, 37917.42578125), (229.93548583984375, 3327.004638671875), (232.70123291015625, 2244.118408203125), (235.14448547363281, 74141.9296875), (236.14717102050781, 3545.74365234375), (238.93003845214844, 2344.0048828125), (245.42648315429688, 2090.474609375), (248.1151123046875, 2301.477783203125), (263.90530395507812, 11958.46484375), (280.86831665039062, 8666.7392578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OQFHJKZVOALSPV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00685938786654,"OQFHJKZVOALSPV-UHFFFAOYSA-N",89296,{"$nulls":3},"C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",{"$nulls":6},280.14632988,"4-O-Methylhonokiol","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",0,1,0,155160,"http://pubchem.ncbi.nlm.nih.gov/compound/155160","wikidata","4-O-Methylhonokiol///METHYLHONOKIOL///4-methoxyhonokiol///CHEMBL89700///68592-15-4///Magreth-14a///NSC293101///4'-O-Methylhonokiol///AC1L4DQF///4'-O-methylhonokiol, MH///SCHEMBL12391677///CTK5C8246///HONOKIOL MONO-METHYL ETHER///ZINC1566147///BDBM50295926///DNC009852///NSC-293101///OR149072///5,3''-Diallyl-4''-methoxy-biphenyl-2-ol///4-allyl-2-(3-allyl-4-methoxy-phenyl)phenol///2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol///(1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-///4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL",null,89296,{"$nulls":3},"C19H20O2",{"$nulls":3},"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",{"$nulls":6},280.14632988,"4-O-Methylhonokiol","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3","OQFHJKZVOALSPV-UHFFFAOYSA-N",0,1,0,155160,"http://pubchem.ncbi.nlm.nih.gov/compound/155160","wikidata","4-O-Methylhonokiol///METHYLHONOKIOL///4-methoxyhonokiol///CHEMBL89700///68592-15-4///Magreth-14a///NSC293101///4'-O-Methylhonokiol///AC1L4DQF///4'-O-methylhonokiol, MH///SCHEMBL12391677///CTK5C8246///HONOKIOL MONO-METHYL ETHER///ZINC1566147///BDBM50295926///DNC009852///NSC-293101///OR149072///5,3''-Diallyl-4''-methoxy-biphenyl-2-ol///4-allyl-2-(3-allyl-4-methoxy-phenyl)phenol///2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol///(1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-///4'-METHOXY-3',5-DI-2-PROPENYL-(1,1'-BIPHENYL)-2-OL",null,4338,"WT","WaterND",-208688.572145,54817.8233006,-3.80694744117,0.008895250269,"281.1429@4.62",0.129561253918,4.62]
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[351,4.9700905,2239047.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(66.977394104003906, 1838.1439208984375), (74.404899597167969, 2162.066162109375), (75.694999694824219, 2186.283447265625), (81.0704345703125, 2586.854248046875), (91.054893493652344, 4951.41162109375), (93.070472717285156, 2780.144775390625), (119.04896545410156, 3673.328857421875), (119.08489227294922, 2625.41650390625), (144.0811767578125, 10413.5439453125), (147.04403686523438, 14195.1826171875), (147.27285766601562, 2878.6083984375), (148.68794250488281, 2122.17919921875), (203.08491516113281, 2580.807861328125), (203.78382873535156, 2346.26025390625), (219.07960510253906, 3477.2275390625), (220.08769226074219, 3012.135009765625), (230.07266235351562, 3205.12890625), (231.08108520507812, 5167.958984375), (246.06645202636719, 3049.802001953125), (247.07557678222656, 8388.271484375), (248.08110046386719, 5204.41015625), (258.06707763671875, 4079.125), (259.0748291015625, 2781.021240234375), (261.05545043945312, 3434.505859375), (262.06304931640625, 2403.844482421875), (273.09219360351562, 4381.86328125), (275.06857299804688, 2322.942626953125), (276.07708740234375, 10318.232421875), (277.08453369140625, 3719.10400390625), (283.55465698242188, 2509.586669921875), (290.09280395507812, 3743.59326171875), (291.10165405273438, 8946.197265625), (304.07440185546875, 3005.23681640625), (305.07989501953125, 8215.390625), (310.1751708984375, 2402.602294921875), (319.09683227539062, 39489.76171875), (320.10125732421875, 4682.84912109375), (333.2047119140625, 3441.944580078125), (351.12457275390625, 39247.62109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PZFBVODTZGEVTO-MCERNNHQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.66592462373E-3,"PZFBVODTZGEVTO-MCERNNHQSA-N",98132,"CHEBI:68873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68873","A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus.","C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1","PZFBVODTZGEVTO-MCERNNHQSA-N",{"$nulls":6},350.20932406,"CHEBI:68873","InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3","PZFBVODTZGEVTO-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1","PZFBVODTZGEVTO-MCERNNHQSA-N",0,1,0,70698109,"http://pubchem.ncbi.nlm.nih.gov/compound/70698109","chebi","CHEBI:68873///(4S*,5E,7R*,9E,11S*,13R*)-4,7,11-trihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one",null,98132,"CHEBI:68873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68873","A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus.","C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1","PZFBVODTZGEVTO-MCERNNHQSA-N",{"$nulls":6},350.20932406,"CHEBI:68873","InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3","PZFBVODTZGEVTO-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1","PZFBVODTZGEVTO-MCERNNHQSA-N",0,1,0,70698109,"http://pubchem.ncbi.nlm.nih.gov/compound/70698109","chebi","CHEBI:68873///(4S*,5E,7R*,9E,11S*,13R*)-4,7,11-trihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
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4682.84912109375), (333.2047119140625, 3441.944580078125), (351.12457275390625, 39247.62109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RETPFDTUCPKFEC-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 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(USAN/INN)///CHEBI:8411///67227-55-8///1-(2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethyl)-5-methylpyrimidine-2,4(1h,3h)-dione///UK-11443///1-(2-{[2-HYDROXY-3-(2-METHYLPHENOXY)PROPYL]AMINO}ETHYL)-5-METHYL-3H-PYRIMIDINE-2,4-DIONE///Primidololum [INN-Latin]///SCHEMBL121122///AC1L2A04///CHEMBL1742460///CTK4I3740///40778-40-3 (hydrochloride)///KST-1B4253///AR-1B0364///DR001594///LP104643///LS-192610///LS-194960///C11774///D02389///1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methyl-pyrimidine-2,4-dione///1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methylpyrimidine-2,4-dione///2,4-(1H,3H)-Pyrimidinedione, 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(USAN/INN)///CHEBI:8411///67227-55-8///1-(2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethyl)-5-methylpyrimidine-2,4(1h,3h)-dione///UK-11443///1-(2-{[2-HYDROXY-3-(2-METHYLPHENOXY)PROPYL]AMINO}ETHYL)-5-METHYL-3H-PYRIMIDINE-2,4-DIONE///Primidololum [INN-Latin]///SCHEMBL121122///AC1L2A04///CHEMBL1742460///CTK4I3740///40778-40-3 (hydrochloride)///KST-1B4253///AR-1B0364///DR001594///LP104643///LS-192610///LS-194960///C11774///D02389///1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methyl-pyrimidine-2,4-dione///1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methylpyrimidine-2,4-dione///2,4-(1H,3H)-Pyrimidinedione, 1-(2-((2-hydroxy-3-(2-methylphenoxy)propyl)amino)ethyl)-5-methyl-",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
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E3","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)","CBOMORHDRONZRN-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1","CBOMORHDRONZRN-QLOYDKTKSA-N",0,1,0,5280937,"http://pubchem.ncbi.nlm.nih.gov/compound/5280937","lipidmaps///wikidata///chebi///hmdb","prostaglandin E3///PGE3///(-)-prostaglandin E3///9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid///CHEBI:28031///802-31-3///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer///delta(17)-PGE1///PGE1, delta(17)-///delta(17)-Prostaglandin E1///AC1NQXSG///SCHEMBL3366416///CHEMBL2074717///HMDB02664///CBOMORHDRONZRN-QLOYDKTKSA-N///ZINC4097122///LMFA03010135///AK396667///LP000903///C06439///(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid///(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid///Prosta-5,13,17-trien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11alpha,13E,15S,17Z)-///(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]hept-5-enoic acid///(Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-5-oxocyclopentyl)hept-5-enoic acid///(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid///Prosta-5,13,17-trien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S,17Z)-",null,14034,"CHEBI:28031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28031",null,"C20H30O5","HMDB02664","http://www.hmdb.ca/metabolites/HMDB02664",null,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1","CBOMORHDRONZRN-QLOYDKTKSA-N",null,"C06439","http://www.genome.jp/dbget-bin/www_bget?C06439","LMFA03010135","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010135",null,350.20932406,"prostaglandin E3","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)","CBOMORHDRONZRN-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1","CBOMORHDRONZRN-QLOYDKTKSA-N",0,1,0,5280937,"http://pubchem.ncbi.nlm.nih.gov/compound/5280937","lipidmaps///wikidata///chebi///hmdb","prostaglandin E3///PGE3///(-)-prostaglandin E3///9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid///CHEBI:28031///802-31-3///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid///7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer///delta(17)-PGE1///PGE1, delta(17)-///delta(17)-Prostaglandin E1///AC1NQXSG///SCHEMBL3366416///CHEMBL2074717///HMDB02664///CBOMORHDRONZRN-QLOYDKTKSA-N///ZINC4097122///LMFA03010135///AK396667///LP000903///C06439///(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid///(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid///Prosta-5,13,17-trien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11alpha,13E,15S,17Z)-///(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]hept-5-enoic acid///(Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-5-oxocyclopentyl)hept-5-enoic acid///(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid///Prosta-5,13,17-trien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S,17Z)-",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9657438,2406720.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.250572204589844, 2504.280517578125), (58.997283935546875, 2086.70068359375), (59.061660766601562, 1695.15869140625), (68.314163208007812, 2425.206787109375), (92.696174621582031, 2272.11669921875), (111.3704833984375, 2572.38818359375), (125.63307952880859, 2542.24658203125), (133.24964904785156, 2252.598388671875), (147.04428100585938, 13369.984375), (149.49887084960938, 2231.959228515625), (238.68478393554688, 2250.316162109375), (269.18850708007812, 4440.01953125), (275.0703125, 2491.075927734375), (287.20095825195312, 12290.576171875), (291.10455322265625, 4065.838134765625), (315.1978759765625, 3789.17041015625), (319.09771728515625, 20262.75390625), (321.01303100585938, 2521.81201171875), (333.11553955078125, 2780.012939453125), (333.204345703125, 31904.3671875), (334.21017456054688, 3990.947509765625), (351.12417602539062, 39532.296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXDHZSDBHOMNNW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00272774525064,"QXDHZSDBHOMNNW-UHFFFAOYSA-N",104029,"CHEBI:105672","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105672",null,"C18H27N3OS",{"$nulls":3},"InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N",{"$nulls":6},333.187483484,"MLS000625121","InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N","InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N",0,1,0,974903,"http://pubchem.ncbi.nlm.nih.gov/compound/974903","chebi","MLS000625121///SMR000293901///2,2-dimethyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]propanamide///2,2-dimethyl-N-({[2-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)propanamide///ZINC00616084///AC1LJHWX///Ambcb7778849///cid_974903///CHEMBL1600287///BDBM78274///HMS2661F16///ZINC616084///AKOS004010389///MCULE-8862051918///2,2-dimethyl-N-[[2-(4-methylpiperidino)phenyl]thiocarbamoyl]propionamide///2,2-dimethyl-N-[[2-(4-methyl-1-piperidinyl)anilino]-sulfanylidenemethyl]propanamide",null,104029,"CHEBI:105672","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105672",null,"C18H27N3OS",{"$nulls":3},"InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N",{"$nulls":6},333.187483484,"MLS000625121","InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N","InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)","QXDHZSDBHOMNNW-UHFFFAOYSA-N",0,1,0,974903,"http://pubchem.ncbi.nlm.nih.gov/compound/974903","chebi","MLS000625121///SMR000293901///2,2-dimethyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]propanamide///2,2-dimethyl-N-({[2-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)propanamide///ZINC00616084///AC1LJHWX///Ambcb7778849///cid_974903///CHEMBL1600287///BDBM78274///HMS2661F16///ZINC616084///AKOS004010389///MCULE-8862051918///2,2-dimethyl-N-[[2-(4-methylpiperidino)phenyl]thiocarbamoyl]propionamide///2,2-dimethyl-N-[[2-(4-methyl-1-piperidinyl)anilino]-sulfanylidenemethyl]propanamide",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9640713,2000709.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(70.736015319824219, 2213.5888671875), (70.740119934082031, 2002.7041015625), (71.452613830566406, 2279.42919921875), (79.024444580078125, 2400.606689453125), (80.354606628417969, 2079.283935546875), (82.539642333984375, 2163.15771484375), (84.24725341796875, 2002.1175537109375), (147.04415893554688, 11783.8564453125), (156.66749572753906, 2277.061279296875), (176.15957641601562, 2179.5), (273.08883666992188, 2982.9375), (291.101806640625, 4894.537109375), (319.09661865234375, 36577.9921875), (320.0999755859375, 4678.1611328125), (321.07522583007812, 3018.11865234375), (333.20367431640625, 19093.623046875), (351.1251220703125, 60711.15234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IUDAFVFBMHXFER-KVWKJMLKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00744533948385,"IUDAFVFBMHXFER-KVWKJMLKSA-N",184522,null,null,"No description","C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8+,14-11+/t12-,13+,15+,17+,20-/m0/s1","IUDAFVFBMHXFER-KVWKJMLKSA-N",{"$nulls":6},350.20932406,"Untitled","InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3","IUDAFVFBMHXFER-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8+,14-11+/t12-,13+,15+,17+,20-/m0/s1","IUDAFVFBMHXFER-KVWKJMLKSA-N",0,0,0,{"$nulls":5},184522,null,null,"No description","C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8+,14-11+/t12-,13+,15+,17+,20-/m0/s1","IUDAFVFBMHXFER-KVWKJMLKSA-N",{"$nulls":6},350.20932406,"Untitled","InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3","IUDAFVFBMHXFER-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8+,14-11+/t12-,13+,15+,17+,20-/m0/s1","IUDAFVFBMHXFER-KVWKJMLKSA-N",0,0,0,{"$nulls":5},5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9640713,2000709.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(70.736015319824219, 2213.5888671875), (70.740119934082031, 2002.7041015625), (71.452613830566406, 2279.42919921875), (79.024444580078125, 2400.606689453125), (80.354606628417969, 2079.283935546875), (82.539642333984375, 2163.15771484375), (84.24725341796875, 2002.1175537109375), (147.04415893554688, 11783.8564453125), (156.66749572753906, 2277.061279296875), (176.15957641601562, 2179.5), (273.08883666992188, 2982.9375), (291.101806640625, 4894.537109375), (319.09661865234375, 36577.9921875), (320.0999755859375, 4678.1611328125), (321.07522583007812, 3018.11865234375), (333.20367431640625, 19093.623046875), (351.1251220703125, 60711.15234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YRTJDWROBKPZNV-KMXMBPPJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014887547625,"YRTJDWROBKPZNV-KMXMBPPJSA-N",149955,"CHEBI:57400///CHEBI:15547","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57400///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15547","Conjugate base of 15-dehydro-prostaglandin E2.","C20H30O5","HMDB03175","http://www.hmdb.ca/metabolites/HMDB03175",null,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1","YRTJDWROBKPZNV-KMXMBPPJSA-N",null,"C04707","http://www.genome.jp/dbget-bin/www_bget?C04707","LMFA03010030","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010030","HYDROXY-915-DIOXOPROSTA-13-ENOATE",350.20932406,"15-keto-prostaglandin E2","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","YRTJDWROBKPZNV-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1","YRTJDWROBKPZNV-KMXMBPPJSA-N",0,1,0,5280719,"http://pubchem.ncbi.nlm.nih.gov/compound/5280719","chebi///lipidmaps///metacyc///hmdb","15-keto-prostaglandin E2///15-Keto-PGE2///15-Ketoprostaglandin E2///15-Oxo-PGE2///15-keto-PGE2-alpha///26441-05-4///CHEBI:15547///9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid///(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate///(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoate///(5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate///(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoic acid///(5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid///15-keto Prostaglandin E2///AC1NQXHH///15-KetoPGE2///15-Oxo-PGE2-alpha///15-Oxoprostaglandin E2///15-oxo-PGE2-alpha;///15-Dehydroprostaglandin E2///UNII-2S0F1FTK13///9,15-Dioxo-11-hydroxyprosta-5,13-dienoic acid///2S0F1FTK13///BML1-F11///CHEMBL1447369///SCHEMBL11681397///HMDB03175///HMS3648H19///15-deoxy-15-oxo-prostaglandin E2///1238AH///LMFA03010030///ZINC13540213///SMP2_000019///NCGC00161286-01///LP000955///C04707///(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate///9,15-Dioxo-11.alpha.-hydroxyprosta-5Z,13E-dien-1-oic acid///9,15-Dioxo-11alpha-hydroxy-prosta-5Z,13E-dien-1-oic acid///(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid///(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,11.alpha.,13E)-///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,11alpha,13E)-///(5Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid",null,149955,"CHEBI:57400///CHEBI:15547","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57400///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15547","Conjugate base of 15-dehydro-prostaglandin E2.","C20H30O5","HMDB03175","http://www.hmdb.ca/metabolites/HMDB03175",null,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1","YRTJDWROBKPZNV-KMXMBPPJSA-N",null,"C04707","http://www.genome.jp/dbget-bin/www_bget?C04707","LMFA03010030","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010030","HYDROXY-915-DIOXOPROSTA-13-ENOATE",350.20932406,"15-keto-prostaglandin E2","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","YRTJDWROBKPZNV-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1","YRTJDWROBKPZNV-KMXMBPPJSA-N",0,1,0,5280719,"http://pubchem.ncbi.nlm.nih.gov/compound/5280719","chebi///lipidmaps///metacyc///hmdb","15-keto-prostaglandin E2///15-Keto-PGE2///15-Ketoprostaglandin E2///15-Oxo-PGE2///15-keto-PGE2-alpha///26441-05-4///CHEBI:15547///9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid///(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate///(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoate///(5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate///(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoic acid///(5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid///15-keto Prostaglandin E2///AC1NQXHH///15-KetoPGE2///15-Oxo-PGE2-alpha///15-Oxoprostaglandin E2///15-oxo-PGE2-alpha;///15-Dehydroprostaglandin E2///UNII-2S0F1FTK13///9,15-Dioxo-11-hydroxyprosta-5,13-dienoic acid///2S0F1FTK13///BML1-F11///CHEMBL1447369///SCHEMBL11681397///HMDB03175///HMS3648H19///15-deoxy-15-oxo-prostaglandin E2///1238AH///LMFA03010030///ZINC13540213///SMP2_000019///NCGC00161286-01///LP000955///C04707///(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate///9,15-Dioxo-11.alpha.-hydroxyprosta-5Z,13E-dien-1-oic acid///9,15-Dioxo-11alpha-hydroxy-prosta-5Z,13E-dien-1-oic acid///(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid///(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,11.alpha.,13E)-///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,11alpha,13E)-///(5Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9640713,2000709.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(70.736015319824219, 2213.5888671875), (70.740119934082031, 2002.7041015625), (71.452613830566406, 2279.42919921875), (79.024444580078125, 2400.606689453125), (80.354606628417969, 2079.283935546875), (82.539642333984375, 2163.15771484375), (84.24725341796875, 2002.1175537109375), (147.04415893554688, 11783.8564453125), (156.66749572753906, 2277.061279296875), (176.15957641601562, 2179.5), (273.08883666992188, 2982.9375), (291.101806640625, 4894.537109375), (319.09661865234375, 36577.9921875), (320.0999755859375, 4678.1611328125), (321.07522583007812, 3018.11865234375), (333.20367431640625, 19093.623046875), (351.1251220703125, 60711.15234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YRTJDWROBKPZNV-LSAJIUQUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014887547625,"YRTJDWROBKPZNV-LSAJIUQUSA-N",149990,{"$nulls":3},"C20H30O5","HMDB02341","http://www.hmdb.ca/metabolites/HMDB02341",null,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1","YRTJDWROBKPZNV-LSAJIUQUSA-N",{"$nulls":6},350.20932406,"8-iso-15-Ketoprostaglandin E2","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","YRTJDWROBKPZNV-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1","YRTJDWROBKPZNV-LSAJIUQUSA-N",0,1,0,53477750,"http://pubchem.ncbi.nlm.nih.gov/compound/53477750","hmdb","8-iso-15-Ketoprostaglandin E2///HMDB02341///8-Iso-15-keto-Prostaglandine E2///(5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oate///(5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oic acid///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,8.beta.,11.alpha.,13E)-",null,149990,{"$nulls":3},"C20H30O5","HMDB02341","http://www.hmdb.ca/metabolites/HMDB02341",null,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1","YRTJDWROBKPZNV-LSAJIUQUSA-N",{"$nulls":6},350.20932406,"8-iso-15-Ketoprostaglandin E2","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","YRTJDWROBKPZNV-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1","YRTJDWROBKPZNV-LSAJIUQUSA-N",0,1,0,53477750,"http://pubchem.ncbi.nlm.nih.gov/compound/53477750","hmdb","8-iso-15-Ketoprostaglandin E2///HMDB02341///8-Iso-15-keto-Prostaglandine E2///(5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oate///(5Z,8b,11a,13E)-11-hydroxy-9,15-dioxo-Prosta-5,13-dien-1-oic acid///Prosta-5,13-dien-1-oic acid, 11-hydroxy-9,15-dioxo-, (5Z,8.beta.,11.alpha.,13E)-",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9497337,2341738.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.721382141113281, 1826.78662109375), (72.557075500488281, 1935.903564453125), (82.614120483398438, 2010.3690185546875), (125.72455596923828, 2070.218994140625), (147.04396057128906, 12908.255859375), (280.20559692382812, 2344.3828125), (307.78866577148438, 2306.038818359375), (319.0966796875, 13761.525390625), (333.20394897460938, 24111.767578125), (351.1263427734375, 38869.78515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CZWPUWRHQBAXJS-PABROBRYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0479006408159,"CZWPUWRHQBAXJS-PABROBRYSA-N",19934,{"$nulls":3},"C20H30O5","HMDB12552","http://www.hmdb.ca/metabolites/HMDB12552",null,"InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1","CZWPUWRHQBAXJS-PABROBRYSA-N",{"$nulls":3},"LMFA03020049","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03020049",null,350.20932406,"12-Oxo-20-hydroxy-leukotriene B4","InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)","CZWPUWRHQBAXJS-UHFFFAOYSA-N","InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1","CZWPUWRHQBAXJS-PABROBRYSA-N",0,1,0,53481459,"http://pubchem.ncbi.nlm.nih.gov/compound/53481459","lipidmaps///hmdb","12-Oxo-20-hydroxy-leukotriene B4///Ox20HLTB4///HMDB12552///12-keto-20-hydroxy-leukotriene B(,4)///(5S,20)-dihydroxy-12-keto-(6Z,8E,10E,14Z)-eicosatetraenoate///(5S,20)-dihydroxy-12-keto-(6Z,8E,10E,14Z)-eicosatetraenoic acid///(5S,20)-dihydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoate///(5S,20)-dihydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoic acid///(5R,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid",null,19934,{"$nulls":3},"C20H30O5","HMDB12552","http://www.hmdb.ca/metabolites/HMDB12552",null,"InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1","CZWPUWRHQBAXJS-PABROBRYSA-N",{"$nulls":3},"LMFA03020049","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03020049",null,350.20932406,"12-Oxo-20-hydroxy-leukotriene B4","InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)","CZWPUWRHQBAXJS-UHFFFAOYSA-N","InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1","CZWPUWRHQBAXJS-PABROBRYSA-N",0,1,0,53481459,"http://pubchem.ncbi.nlm.nih.gov/compound/53481459","lipidmaps///hmdb","12-Oxo-20-hydroxy-leukotriene B4///Ox20HLTB4///HMDB12552///12-keto-20-hydroxy-leukotriene B(,4)///(5S,20)-dihydroxy-12-keto-(6Z,8E,10E,14Z)-eicosatetraenoate///(5S,20)-dihydroxy-12-keto-(6Z,8E,10E,14Z)-eicosatetraenoic acid///(5S,20)-dihydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoate///(5S,20)-dihydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoic acid///(5R,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
[351,4.9497337,2341738.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.721382141113281, 1826.78662109375), (72.557075500488281, 1935.903564453125), (82.614120483398438, 2010.3690185546875), (125.72455596923828, 2070.218994140625), (147.04396057128906, 12908.255859375), (280.20559692382812, 2344.3828125), (307.78866577148438, 2306.038818359375), (319.0966796875, 13761.525390625), (333.20394897460938, 24111.767578125), (351.1263427734375, 38869.78515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JIOJPWROWDJRKM-SFHVADPASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0479006408159,"JIOJPWROWDJRKM-SFHVADPASA-N",54942,{"$nulls":3},"C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1","JIOJPWROWDJRKM-SFHVADPASA-N",{"$nulls":3},"LMFA03070039","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03070039",null,350.20932406,"5S-Hp-18S-HEPE","InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)","JIOJPWROWDJRKM-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1","JIOJPWROWDJRKM-SFHVADPASA-N",0,1,0,52921894,"http://pubchem.ncbi.nlm.nih.gov/compound/52921894","lipidmaps","5S-Hp-18S-HEPE///5S-hydroperoxy-18S-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid///LMFA03070039",null,54942,{"$nulls":3},"C20H30O5",{"$nulls":3},"InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1","JIOJPWROWDJRKM-SFHVADPASA-N",{"$nulls":3},"LMFA03070039","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03070039",null,350.20932406,"5S-Hp-18S-HEPE","InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)","JIOJPWROWDJRKM-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1","JIOJPWROWDJRKM-SFHVADPASA-N",0,1,0,52921894,"http://pubchem.ncbi.nlm.nih.gov/compound/52921894","lipidmaps","5S-Hp-18S-HEPE///5S-hydroperoxy-18S-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid///LMFA03070039",null,5042,"WT","WaterND",93272.5673887,34674.068198,2.68998050232,0.0360536022706,"351.2215@7.02",0.238087364032,7.02]
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group.","C9H12O2",{"$nulls":3},"InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N",null,"C01014","http://www.genome.jp/dbget-bin/www_bget?C01014",null,null,"CPD-14151",152.083729624,"3-ISOPROPYLCATECHOL","InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N",0,1,0,16498,"http://pubchem.ncbi.nlm.nih.gov/compound/16498","chebi///metacyc","3-ISOPROPYLCATECHOL///3-isopropylbenzene-1,2-diol///2138-48-9///3-Isopropylpyrocatechol///3-(1-Methylethyl)-1,2-benzenediol///1,2-Benzenediol, 3-(1-methylethyl)-///Pyrocatechol, 3-isopropyl-///3-Isopropylcatecol///EINECS 218-385-0///NSC 62675///BRN 2043545///3-isopropyl catechol///C01014///3-Isopropyl-1,2-benzenediol///Ambap2138-48-9///SCHEMBL301445///AC1L282R///UNII-SOV0198261///CHEBI:28708///CTK4E6628///3-propan-2-ylbenzene-1,2-diol///ZINC895453///1,2-dihydroxy-3-isopropyl benzene///NSC62675///0871AB///NSC-62675///AKOS006283564///1,2-Benzenediol,3-(1-methylethyl)-///SOV0198261///AJ-24187///AK109526///OR020439///OR102538///OR253212///ZB015037///DB-066496///KB-236426///LS-136437///TC-062624///A4608///1,2-Benzenediol, 3-(1-methylethyl)- (9CI)///3-isopropyl-, 1,2-benzenediol, 3-(1-methylethyl)-",null,141902,"CHEBI:28708","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28708","A member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.","C9H12O2",{"$nulls":3},"InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N",null,"C01014","http://www.genome.jp/dbget-bin/www_bget?C01014",null,null,"CPD-14151",152.083729624,"3-ISOPROPYLCATECHOL","InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","XLZHGKDRKSKCAU-UHFFFAOYSA-N",0,1,0,16498,"http://pubchem.ncbi.nlm.nih.gov/compound/16498","chebi///metacyc","3-ISOPROPYLCATECHOL///3-isopropylbenzene-1,2-diol///2138-48-9///3-Isopropylpyrocatechol///3-(1-Methylethyl)-1,2-benzenediol///1,2-Benzenediol, 3-(1-methylethyl)-///Pyrocatechol, 3-isopropyl-///3-Isopropylcatecol///EINECS 218-385-0///NSC 62675///BRN 2043545///3-isopropyl catechol///C01014///3-Isopropyl-1,2-benzenediol///Ambap2138-48-9///SCHEMBL301445///AC1L282R///UNII-SOV0198261///CHEBI:28708///CTK4E6628///3-propan-2-ylbenzene-1,2-diol///ZINC895453///1,2-dihydroxy-3-isopropyl benzene///NSC62675///0871AB///NSC-62675///AKOS006283564///1,2-Benzenediol,3-(1-methylethyl)-///SOV0198261///AJ-24187///AK109526///OR020439///OR102538///OR253212///ZB015037///DB-066496///KB-236426///LS-136437///TC-062624///A4608///1,2-Benzenediol, 3-(1-methylethyl)- (9CI)///3-isopropyl-, 1,2-benzenediol, 3-(1-methylethyl)-",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018936157226562, 1970.3828125), (55.935409545898438, 272942.875), (56.050571441650391, 2848.709716796875), (56.965774536132812, 3132.946533203125), (57.071060180664062, 2274.5205078125), (59.383102416992188, 1711.561767578125), (60.641677856445312, 1621.2298583984375), (62.651081085205078, 1973.25), (62.859676361083984, 1911.096923828125), (65.039482116699219, 4803.98486328125), (66.996337890625, 1744.6881103515625), (67.055320739746094, 8732.14453125), (68.014022827148438, 7653.28857421875), (68.943557739257812, 2771.61181640625), (69.0345458984375, 8978.8447265625), (69.070915222167969, 9397.359375), (71.930305480957031, 12854.341796875), (72.937957763671875, 66587.96875), (73.945831298828125, 9419.76171875), (78.997932434082031, 13211.5263671875), (79.055061340332031, 4311.58642578125), (81.070594787597656, 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148372.109375), (108.08132171630859, 13126.5556640625), (108.95878601074219, 23941.5078125), (110.03650665283203, 2497.411865234375), (110.09689331054688, 36287.6484375), (111.04476165771484, 33295.0859375), (111.05580902099609, 134505.734375), (111.06349182128906, 4809.38037109375), (112.04042053222656, 2522.659912109375), (112.05909729003906, 2871.640869140625), (112.07604217529297, 27830.24609375), (113.96424102783203, 2432.947509765625), (117.93531799316406, 15049.5244140625), (118.94342803955078, 3670.767822265625), (119.52381896972656, 1970.6295166015625), (123.94580078125, 38672.4921875), (124.0638427734375, 10081.75), (124.99391174316406, 2480.708740234375), (125.00299835205078, 68580.078125), (125.02361297607422, 5164.02490234375), (125.06002807617188, 27466.234375), (125.07082366943359, 4467.5283203125), (125.10775756835938, 25680.03125), (125.96139526367188, 201893.140625), (126.05529022216797, 11478.7236328125), (128.52839660644531, 10669.419921875), (135.0447998046875, 2532.357177734375), (135.08018493652344, 2251.393310546875), (135.94566345214844, 534542.6875), (136.03945922851562, 4160.01123046875), (137.03465270996094, 23643.453125), (138.07965087890625, 3082.075439453125), (139.06141662597656, 1819.0826416015625), (141.51806640625, 2849.87255859375), (151.84335327148438, 2279.533935546875), (152.0169677734375, 3256.054931640625), (152.03416442871094, 13613.798828125), (153.03829956054688, 4161.08642578125), (153.05586242675781, 16331.92578125), (153.06640625, 14179.251953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJPIUNPJBFBUKK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0150373037438,"AJPIUNPJBFBUKK-UHFFFAOYSA-N",3062,"CHEBI:83445///CHEBI:38629","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83445///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38629","A hydroxypyrimidine that is pyrimidine substituted by an isopropyl group at position 2, a methyl group at position 6 and a hydroxy group at position 4.///A  pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon.","C8H12N2O",{"$nulls":3},"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N",{"$nulls":6},152.094963004,"2814-20-2","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N",0,1,0,17777,"http://pubchem.ncbi.nlm.nih.gov/compound/17777","chebi","2814-20-2///2-Isopropyl-6-methyl-4-pyrimidinol///2-isopropyl-6-methylpyrimidin-4-ol///IMHP///2-Isopropyl-4-methyl-6-hydroxypyrimidine///2-ISOPROPYL-6-METHYL-4-PYRIMIDONE///6-Pyrimidinol, 2-isopropyl-4-methyl///4(1H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-///2-Isopropyl-6-methyl-1H-pyrimidin-4-one///6-methyl-2-(propan-2-yl)pyrimidin-4-ol///4(3H)-Pyrimidinone, 2-isopropyl-6-methyl-///CHEBI:38629///HSDB 5899///AJPIUNPJBFBUKK-UHFFFAOYSA-N///G 27550///4(3H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-///EINECS 220-561-7///2-isopropyl-4-hydroxy-6-methyl pyrimidine///6-methyl-2-(1-methylethyl)pyrimidin-4-ol///DSSTox_CID_7502///6-methyl-2-propan-2-yl-1H-pyrimidin-4-one///DSSTox_RID_78475///6-Methyl-2-(1-methylethyl)-4(1H)-pyrimidinone///DSSTox_GSID_27502///6-methyl-2-(methylethyl)pyrimidin-4-ol///CAS-2814-20-2///6-methyl-2-(propan-2-yl)pyrimidin-4(3H)-one///Enamine_000328///MET90B_SUPELCO///HYDROXY PYRIMIDINE///AC1L2ANZ///UNII-0JET159MZQ///0JET159MZQ///KSC496I0N///SCHEMBL190354///375144_ALDRICH///Jsp005418///CHEMBL3183282///SCHEMBL11548127///CHEBI:83445///CTK3J6406///HMS1394O20///2-Isopropyl-6-methyl-4pyrimidinol///ZINC8816069///Tox21_201995///Tox21_303297///ANW-73800///BBL007131///CCG-53550///SBB009916///STL133226///ZINC08816069///AKOS000119783///AKOS005177476///AKOS015892519///AM81328///CL10946///MCULE-4922392122///NE11012///NCGC00249146-01///NCGC00256964-01///NCGC00259544-01///AJ-59286///AK-49646///CJ-13583///HE032895///HE094566///KB-24763///ST059600///2-isopropyl-6-methylpyrimidin-4(1H)-one///4-hydroxy-2-isopropyl-6-methyl-pyrimidine///AB0008324///DB-015957///LS-135961///4(1H)-Pyrimidinone, 2-isopropyl-6-methyl-///FT-0634501///ST24028059///39119A///2-ISOPROPYL-4-HYDROXY-6-METHYLPYRIMIDINE///6-methyl-2-(propan-2-yl)pyrimidin-4(1H)-one///A819345///G-27550///I03-0353///SR-01000642710-1///W-107072///F0001-0892///T0500-7057///16858-17-6",null,3062,"CHEBI:83445///CHEBI:38629","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83445///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38629","A hydroxypyrimidine that is pyrimidine substituted by an isopropyl group at position 2, a methyl group at position 6 and a hydroxy group at position 4.///A  pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon.","C8H12N2O",{"$nulls":3},"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N",{"$nulls":6},152.094963004,"2814-20-2","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","AJPIUNPJBFBUKK-UHFFFAOYSA-N",0,1,0,17777,"http://pubchem.ncbi.nlm.nih.gov/compound/17777","chebi","2814-20-2///2-Isopropyl-6-methyl-4-pyrimidinol///2-isopropyl-6-methylpyrimidin-4-ol///IMHP///2-Isopropyl-4-methyl-6-hydroxypyrimidine///2-ISOPROPYL-6-METHYL-4-PYRIMIDONE///6-Pyrimidinol, 2-isopropyl-4-methyl///4(1H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-///2-Isopropyl-6-methyl-1H-pyrimidin-4-one///6-methyl-2-(propan-2-yl)pyrimidin-4-ol///4(3H)-Pyrimidinone, 2-isopropyl-6-methyl-///CHEBI:38629///HSDB 5899///AJPIUNPJBFBUKK-UHFFFAOYSA-N///G 27550///4(3H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-///EINECS 220-561-7///2-isopropyl-4-hydroxy-6-methyl pyrimidine///6-methyl-2-(1-methylethyl)pyrimidin-4-ol///DSSTox_CID_7502///6-methyl-2-propan-2-yl-1H-pyrimidin-4-one///DSSTox_RID_78475///6-Methyl-2-(1-methylethyl)-4(1H)-pyrimidinone///DSSTox_GSID_27502///6-methyl-2-(methylethyl)pyrimidin-4-ol///CAS-2814-20-2///6-methyl-2-(propan-2-yl)pyrimidin-4(3H)-one///Enamine_000328///MET90B_SUPELCO///HYDROXY PYRIMIDINE///AC1L2ANZ///UNII-0JET159MZQ///0JET159MZQ///KSC496I0N///SCHEMBL190354///375144_ALDRICH///Jsp005418///CHEMBL3183282///SCHEMBL11548127///CHEBI:83445///CTK3J6406///HMS1394O20///2-Isopropyl-6-methyl-4pyrimidinol///ZINC8816069///Tox21_201995///Tox21_303297///ANW-73800///BBL007131///CCG-53550///SBB009916///STL133226///ZINC08816069///AKOS000119783///AKOS005177476///AKOS015892519///AM81328///CL10946///MCULE-4922392122///NE11012///NCGC00249146-01///NCGC00256964-01///NCGC00259544-01///AJ-59286///AK-49646///CJ-13583///HE032895///HE094566///KB-24763///ST059600///2-isopropyl-6-methylpyrimidin-4(1H)-one///4-hydroxy-2-isopropyl-6-methyl-pyrimidine///AB0008324///DB-015957///LS-135961///4(1H)-Pyrimidinone, 2-isopropyl-6-methyl-///FT-0634501///ST24028059///39119A///2-ISOPROPYL-4-HYDROXY-6-METHYLPYRIMIDINE///6-methyl-2-(propan-2-yl)pyrimidin-4(1H)-one///A819345///G-27550///I03-0353///SR-01000642710-1///W-107072///F0001-0892///T0500-7057///16858-17-6",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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2-methoxy-5-(1-methylethyl)-///56891-99-7///2-methoxy-5-propan-2-ylpyrazine///2-methoxy-5-(propan-2-yl)pyrazine///AC1L3ODM///UNII-5E1J7NVT2N///5E1J7NVT2N///2-Isopropyl-5-methoxypyrazine///SCHEMBL179314///CTK8J3814///2-methoxy-5-propan-2-yl-pyrazine///ZINC2510285///2 -Methoxy -5 - isopropyl pyrazine///2-Methoxy-5-(1-methylethyl)pyrazine///HE032909///HE354078///KB-231207///PYRAZINE,2-METHOXY-5-(1-METHYLETHYL)-///UNII-C90S36R5GY component GSVQZEKWEURMLP-UHFFFAOYSA-N",null,37769,{"$nulls":3},"C8H12N2O","HMDB40052","http://www.hmdb.ca/metabolites/HMDB40052",null,"InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N",{"$nulls":6},152.094963004,"Pyrazine, 2-methoxy-5-(1-methylethyl)-","InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N",0,1,0,92558,"http://pubchem.ncbi.nlm.nih.gov/compound/92558","hmdb","Pyrazine, 2-methoxy-5-(1-methylethyl)-///56891-99-7///2-methoxy-5-propan-2-ylpyrazine///2-methoxy-5-(propan-2-yl)pyrazine///AC1L3ODM///UNII-5E1J7NVT2N///5E1J7NVT2N///2-Isopropyl-5-methoxypyrazine///SCHEMBL179314///CTK8J3814///2-methoxy-5-propan-2-yl-pyrazine///ZINC2510285///2 -Methoxy -5 - isopropyl pyrazine///2-Methoxy-5-(1-methylethyl)pyrazine///HE032909///HE354078///KB-231207///PYRAZINE,2-METHOXY-5-(1-METHYLETHYL)-///UNII-C90S36R5GY component GSVQZEKWEURMLP-UHFFFAOYSA-N",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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0.00054857990946]",4.48982611889E-3,"AYJXHIDNNLJQDT-UHFFFAOYSA-N",6716,{"$nulls":3},"C9H12O2","HMDB40216","http://www.hmdb.ca/metabolites/HMDB40216",null,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N",{"$nulls":6},152.083729624,"2,6,6-Trimethyl-2-cyclohexene-1,4-dione","InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N",0,1,0,62374,"http://pubchem.ncbi.nlm.nih.gov/compound/62374","hmdb","2,6,6-Trimethyl-2-cyclohexene-1,4-dione///2,6,6-Trimethylcyclohex-2-ene-1,4-dione///4-Oxoisophorone///1125-21-9///Ketoisophorone///Oxopholone///keto-Isophorone///4-Ketoisophorone///Oxophorone///6-Oxoisophorone///2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-///4-Oxo-alpha-isophorone///UNII-72WY3KLB5R///FEMA No. 3421///3,5,5-Trimethyl-2-cyclohexene-1,4-dione///AYJXHIDNNLJQDT-UHFFFAOYSA-N///EINECS 214-406-2///2,6,6-Trimethyl-2-cyclohexen-1,4-dione///ST50307762///AC1L1WZV///DSSTox_CID_1685///4-Oxo-.alpha.-isophorone///72WY3KLB5R///ACMC-1C8T2///DSSTox_RID_76283///DSSTox_GSID_21685///KSC496S7H///SCHEMBL444616///W342106_ALDRICH///329517_ALDRICH///Jsp000964///92410_FLUKA///CTK3J6973///BB_NC-0299///ZINC3881445///Tox21_201193///ANW-43438///BBL027987///STK801843///ZINC03881445///AKOS005622552///NCGC00248952-01///NCGC00258745-01///AK164477///AN-20605///CJ-11089///KB-18082///L106///OR011134///OR121361///2,2,6-trimethylcyclohex-2-en-1,4-dione///CAS-1125-21-9///2,6,6-TriMethyl-2-clclohexen-1,4-dione///3,5,5-Trimethylcyclohex-2-en-1,4-dione///3,5,5-trimethylcyclohex-2-ene-1,4-dione///DB-003240///LS-178762///2,6,6-trimethyl-cyclohex-2-ene-1,4-dione///2-Cyclohexen-1,4-dione, 2,6,6-trimethyl///2-cyclohexene-1,4-dione, 2,6,6-trimethyl///2-Cyclohexene-1,4-dione,2,6,6-trimethyl-///FT-0610509///K0034///W-108647///I14-12005///InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H",null,6716,{"$nulls":3},"C9H12O2","HMDB40216","http://www.hmdb.ca/metabolites/HMDB40216",null,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N",{"$nulls":6},152.083729624,"2,6,6-Trimethyl-2-cyclohexene-1,4-dione","InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3","AYJXHIDNNLJQDT-UHFFFAOYSA-N",0,1,0,62374,"http://pubchem.ncbi.nlm.nih.gov/compound/62374","hmdb","2,6,6-Trimethyl-2-cyclohexene-1,4-dione///2,6,6-Trimethylcyclohex-2-ene-1,4-dione///4-Oxoisophorone///1125-21-9///Ketoisophorone///Oxopholone///keto-Isophorone///4-Ketoisophorone///Oxophorone///6-Oxoisophorone///2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-///4-Oxo-alpha-isophorone///UNII-72WY3KLB5R///FEMA No. 3421///3,5,5-Trimethyl-2-cyclohexene-1,4-dione///AYJXHIDNNLJQDT-UHFFFAOYSA-N///EINECS 214-406-2///2,6,6-Trimethyl-2-cyclohexen-1,4-dione///ST50307762///AC1L1WZV///DSSTox_CID_1685///4-Oxo-.alpha.-isophorone///72WY3KLB5R///ACMC-1C8T2///DSSTox_RID_76283///DSSTox_GSID_21685///KSC496S7H///SCHEMBL444616///W342106_ALDRICH///329517_ALDRICH///Jsp000964///92410_FLUKA///CTK3J6973///BB_NC-0299///ZINC3881445///Tox21_201193///ANW-43438///BBL027987///STK801843///ZINC03881445///AKOS005622552///NCGC00248952-01///NCGC00258745-01///AK164477///AN-20605///CJ-11089///KB-18082///L106///OR011134///OR121361///2,2,6-trimethylcyclohex-2-en-1,4-dione///CAS-1125-21-9///2,6,6-TriMethyl-2-clclohexen-1,4-dione///3,5,5-Trimethylcyclohex-2-en-1,4-dione///3,5,5-trimethylcyclohex-2-ene-1,4-dione///DB-003240///LS-178762///2,6,6-trimethyl-cyclohex-2-ene-1,4-dione///2-Cyclohexen-1,4-dione, 2,6,6-trimethyl///2-cyclohexene-1,4-dione, 2,6,6-trimethyl///2-Cyclohexene-1,4-dione,2,6,6-trimethyl-///FT-0610509///K0034///W-108647///I14-12005///InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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6750.908203125), (138.07929992675781, 71577.9375), (139.06315612792969, 68957.0), (153.04237365722656, 7455.0537109375), (153.05471801757812, 5058.51220703125), (153.06680297851562, 6964.66455078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SBFBKLLKNHMBOH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0651060339233,"SBFBKLLKNHMBOH-UHFFFAOYSA-N",111721,{"$nulls":3},"C8H9NO","HMDB40222","http://www.hmdb.ca/metabolites/HMDB40222",null,"InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3","SBFBKLLKNHMBOH-UHFFFAOYSA-N",{"$nulls":6},135.068413908,"2-Acetyl-5-methylpyridine","InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3","SBFBKLLKNHMBOH-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3","SBFBKLLKNHMBOH-UHFFFAOYSA-N",0,1,0,13068663,"http://pubchem.ncbi.nlm.nih.gov/compound/13068663","hmdb","2-Acetyl-5-methylpyridine///1-(5-METHYLPYRIDIN-2-YL)ETHANONE///5308-63-4///1-(5-methyl-2-pyridyl)ethanone///1-(5-METHYLPYRIDIN-2-YL)ETHAN-1-ONE///1-(5-methyl-pyridin-2-yl)-ethanone///SBFBKLLKNHMBOH-UHFFFAOYSA-N///PubChem16371///Ambcb4032792///SCHEMBL827893///CTK4J7041///1-(5-methyl-2-pyridinyl)ethanone///1-(5-Methylpyridin-2-yl)-ethanone///7521AB///AB1019///ZINC35653780///1-(5-methyl-2-pyridyl)-1-ethanone///1-(5-Methyl-Pyridin-2-yl) ethanone///AKOS006295634///Ethanone,1-(5-methyl-2-pyridinyl)-///AB25779///QC-5280///TRA0166896///AJ-92027///AK-82415///AN-12053///CJ-18823///HE030062///HE080787///KB-64023///SY005233///1-(5-METHYL-2-PYRIDINYL)-ETHANONE///AB0053843///TX-011239///BB 0260503///A15627///ETHANONE, 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ethanone///AKOS006295634///Ethanone,1-(5-methyl-2-pyridinyl)-///AB25779///QC-5280///TRA0166896///AJ-92027///AK-82415///AN-12053///CJ-18823///HE030062///HE080787///KB-64023///SY005233///1-(5-METHYL-2-PYRIDINYL)-ETHANONE///AB0053843///TX-011239///BB 0260503///A15627///ETHANONE, 1-(5-METHYL-2-PYRIDINYL)-///Y-2371///J-400233///S02-0303///3B1-005920",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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0.00054857990946]",0.0144026204575,"GSVQZEKWEURMLP-UHFFFAOYSA-N",37769,{"$nulls":3},"C8H12N2O","HMDB40052","http://www.hmdb.ca/metabolites/HMDB40052",null,"InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N",{"$nulls":6},152.094963004,"Pyrazine, 2-methoxy-5-(1-methylethyl)-","InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3","GSVQZEKWEURMLP-UHFFFAOYSA-N",0,1,0,92558,"http://pubchem.ncbi.nlm.nih.gov/compound/92558","hmdb","Pyrazine, 2-methoxy-5-(1-methylethyl)-///56891-99-7///2-methoxy-5-propan-2-ylpyrazine///2-methoxy-5-(propan-2-yl)pyrazine///AC1L3ODM///UNII-5E1J7NVT2N///5E1J7NVT2N///2-Isopropyl-5-methoxypyrazine///SCHEMBL179314///CTK8J3814///2-methoxy-5-propan-2-yl-pyrazine///ZINC2510285///2 -Methoxy -5 - isopropyl pyrazine///2-Methoxy-5-(1-methylethyl)pyrazine///HE032909///HE354078///KB-231207///PYRAZINE,2-METHOXY-5-(1-METHYLETHYL)-///UNII-C90S36R5GY 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GSVQZEKWEURMLP-UHFFFAOYSA-N",null,1137,"WT","WaterND",-2214213.02847,815002.552506,-2.71681729297,0.0347895178008,"153.1036@2.15",0.234166335936,2.15]
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beta-.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1","KNEQPJSDSYNUHP-RFPYWGSLSA-N",{"$nulls":6},264.13615912,"tatridin B","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3","KNEQPJSDSYNUHP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1","KNEQPJSDSYNUHP-RFPYWGSLSA-N",0,1,0,14191260,"http://pubchem.ncbi.nlm.nih.gov/compound/14191260","chebi","tatridin B///tatridin-B///1beta-hydroxy-1-desoxotamirin///CHEBI:73239///(3aS*,4R*,5E,9R*,11aS*)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one///1-epitatridin B///CHEMBL191412///41653-76-3///(3aS*,4R*,5E,9R*,11aS*)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one///(3aS,4R,5E,9R,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one",null,62641,"CHEBI:73239","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73239","A germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1","KNEQPJSDSYNUHP-RFPYWGSLSA-N",{"$nulls":6},264.13615912,"tatridin 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#",null,131694,{"$nulls":3},"C15H20O4","HMDB35805","http://www.hmdb.ca/metabolites/HMDB35805",null,"InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",{"$nulls":5},"CPD-9948",264.13615912,"Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",0,1,0,545130,"http://pubchem.ncbi.nlm.nih.gov/compound/545130","metacyc///hmdb","Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester///[4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate///97180-28-4///Thellungianin G///AC1LBZDU///ACMC-20m1ez///CTK3G8327///VXWVNVFBEJTTKA-UHFFFAOYSA-N///epoxypseudoisoeugenol-2-methylbutanoate///HE420215///2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate///4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate///4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate #",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",{"$nulls":6},264.13615912,"Burrodin","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3","HSNYUOAAQCCKRP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",0,1,0,177140,"http://pubchem.ncbi.nlm.nih.gov/compound/177140","chebi","Burrodin///CHEMBL509159///CHEBI:69343///20555-02-6///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///AC1L42KE///BDBM50269679///PL050049///10alphaH-Ambros-11(13)-en-12-oic acid, 2alpha,8beta-dihydroxy-4-oxo-, gamma-lactone///2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione///(3AR,4AS,7S,7AS,8S,9AR)-7-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-DODECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///28975-01-1///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8beta,9aalpha))-",null,44306,"CHEBI:69343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69343","A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",{"$nulls":6},264.13615912,"Burrodin","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3","HSNYUOAAQCCKRP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",0,1,0,177140,"http://pubchem.ncbi.nlm.nih.gov/compound/177140","chebi","Burrodin///CHEMBL509159///CHEBI:69343///20555-02-6///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///AC1L42KE///BDBM50269679///PL050049///10alphaH-Ambros-11(13)-en-12-oic acid, 2alpha,8beta-dihydroxy-4-oxo-, gamma-lactone///2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione///(3AR,4AS,7S,7AS,8S,9AR)-7-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-DODECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///28975-01-1///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8beta,9aalpha))-",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",{"$nulls":6},264.13615912,"CARPESIOLIN","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3","IOUNDPHKKPZPKB-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",0,1,0,10015663,"http://pubchem.ncbi.nlm.nih.gov/compound/10015663","chebi","CARPESIOLIN///CHEBI:69339///MEGxp0_001643///CHEMBL1644106///63568-73-0///6alpha-hydroxy-2,3-dihydroaromaticin///4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide///(3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione",null,50010,"CHEBI:69339","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69339","A sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",{"$nulls":6},264.13615912,"CARPESIOLIN","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3","IOUNDPHKKPZPKB-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",0,1,0,10015663,"http://pubchem.ncbi.nlm.nih.gov/compound/10015663","chebi","CARPESIOLIN///CHEBI:69339///MEGxp0_001643///CHEMBL1644106///63568-73-0///6alpha-hydroxy-2,3-dihydroaromaticin///4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide///(3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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3970.01416015625), (218.12619018554688, 5208.0615234375), (219.13838195800781, 35115.3828125), (224.09152221679688, 23240.861328125), (229.12275695800781, 72938.25), (234.03767395019531, 34681.375), (235.13395690917969, 32384.787109375), (235.15408325195312, 4092.718994140625), (247.1331787109375, 161194.546875), (248.12939453125, 34001.99609375), (251.87678527832031, 4021.391845703125), (264.08428955078125, 5837.4736328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-IBPUIESWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0262173336601,"JLIDBLDQVAYHNE-IBPUIESWSA-N",55599,"CHEBI:18743///CHEBI:62421","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18743///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62421","A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid.///A 2-trans-abscisic acid with (S)-configuration at the chiral centre.","C15H20O4","HMDB35140","http://www.hmdb.ca/metabolites/HMDB35140",null,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1","JLIDBLDQVAYHNE-IBPUIESWSA-N",{"$nulls":3},"LMPR0103050001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050001","CPD-7731",264.13615912,"2-trans-abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1","JLIDBLDQVAYHNE-IBPUIESWSA-N",0,1,0,5702609,"http://pubchem.ncbi.nlm.nih.gov/compound/5702609","chebi///lipidmaps///metacyc///hmdb","2-trans-abscisic acid///(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///6755-41-5///AC1NWBMO///2-trans-(+)-ABA///AC1Q5T6H///(S)-2-trans-abscisic acid///SCHEMBL15042784///CHEBI:18743///ZINC404472///5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///AKOS015893010///LMPR0103050001///5- -3-METHYL- -PENTADIENOICACID///NP-012236///(TRANS,TRANS)-ABSCISIC ACID, >99%///I04-1595///(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///5-[(1S)-2,6,6-Trimethyl-4-oxo-1-hydroxy-2-cyclohexenyl]-3-methyl-2,4-pentadienoic acid",null,55599,"CHEBI:18743///CHEBI:62421","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18743///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62421","A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid.///A 2-trans-abscisic acid with (S)-configuration at the chiral centre.","C15H20O4","HMDB35140","http://www.hmdb.ca/metabolites/HMDB35140",null,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1","JLIDBLDQVAYHNE-IBPUIESWSA-N",{"$nulls":3},"LMPR0103050001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050001","CPD-7731",264.13615912,"2-trans-abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1","JLIDBLDQVAYHNE-IBPUIESWSA-N",0,1,0,5702609,"http://pubchem.ncbi.nlm.nih.gov/compound/5702609","chebi///lipidmaps///metacyc///hmdb","2-trans-abscisic acid///(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///6755-41-5///AC1NWBMO///2-trans-(+)-ABA///AC1Q5T6H///(S)-2-trans-abscisic acid///SCHEMBL15042784///CHEBI:18743///ZINC404472///5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///AKOS015893010///LMPR0103050001///5- -3-METHYL- -PENTADIENOICACID///NP-012236///(TRANS,TRANS)-ABSCISIC ACID, >99%///I04-1595///(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///5-[(1S)-2,6,6-Trimethyl-4-oxo-1-hydroxy-2-cyclohexenyl]-3-methyl-2,4-pentadienoic acid",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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3970.01416015625), (218.12619018554688, 5208.0615234375), (219.13838195800781, 35115.3828125), (224.09152221679688, 23240.861328125), (229.12275695800781, 72938.25), (234.03767395019531, 34681.375), (235.13395690917969, 32384.787109375), (235.15408325195312, 4092.718994140625), (247.1331787109375, 161194.546875), (248.12939453125, 34001.99609375), (251.87678527832031, 4021.391845703125), (264.08428955078125, 5837.4736328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_REAWNMHCBIUKLZ-RWANSRKNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000313854823268,"REAWNMHCBIUKLZ-RWANSRKNSA-N",105824,"CHEBI:73982","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73982","A butan-4-olide that is gamma-butyrolactone with an isocapryloyl substituent at position 2 and a hydroxymethyl substituent at position 3 (the 3R-stereoisomer).","C13H22O4",{"$nulls":3},"InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1","REAWNMHCBIUKLZ-RWANSRKNSA-N",{"$nulls":5},"CPD-10135",242.151809184,"A Factor","InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3","REAWNMHCBIUKLZ-UHFFFAOYSA-N","InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1","REAWNMHCBIUKLZ-RWANSRKNSA-N",0,1,0,119102,"http://pubchem.ncbi.nlm.nih.gov/compound/119102","chebi///metacyc","A Factor///A-Factor///A-Factor (lactone)///A-Factor (streptomyces)///2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone///(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one///2(3h)-furanone, dihydro-4-(hydroxymethyl)-3-(6-methyl-1-oxoheptyl)-,(4r)-///51311-41-2///L-Factor (streptomyces)///AC1L3O7K///AC1Q5CY7///SCHEMBL6026457///CHEBI:73982///AR-1C7319///LP020155///(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)dihydrofuran-2(3H)-one///2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(6-methyl-1-oxoheptyl)-, (4R)-",null,105824,"CHEBI:73982","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73982","A butan-4-olide that is gamma-butyrolactone with an isocapryloyl substituent at position 2 and a hydroxymethyl substituent at position 3 (the 3R-stereoisomer).","C13H22O4",{"$nulls":3},"InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1","REAWNMHCBIUKLZ-RWANSRKNSA-N",{"$nulls":5},"CPD-10135",242.151809184,"A Factor","InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3","REAWNMHCBIUKLZ-UHFFFAOYSA-N","InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1","REAWNMHCBIUKLZ-RWANSRKNSA-N",0,1,0,119102,"http://pubchem.ncbi.nlm.nih.gov/compound/119102","chebi///metacyc","A Factor///A-Factor///A-Factor (lactone)///A-Factor (streptomyces)///2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone///(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one///2(3h)-furanone, dihydro-4-(hydroxymethyl)-3-(6-methyl-1-oxoheptyl)-,(4r)-///51311-41-2///L-Factor (streptomyces)///AC1L3O7K///AC1Q5CY7///SCHEMBL6026457///CHEBI:73982///AR-1C7319///LP020155///(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)dihydrofuran-2(3H)-one///2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(6-methyl-1-oxoheptyl)-, (4R)-",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5520431,4642451.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.571792602539062, 3275.234375), (60.04541015625, 165042.046875), (71.061332702636719, 33414.28125), (72.081748962402344, 81595.8359375), (88.039947509765625, 5406.19384765625), (89.039649963378906, 3503.088134765625), (89.108070373535156, 121741.015625), (95.050048828125, 3192.30078125), (98.060310363769531, 4273.263671875), (102.09180450439453, 15282.9560546875), (104.75392150878906, 3884.205810546875), (107.04969787597656, 14403.62890625), (115.08712005615234, 38621.76953125), (117.03407287597656, 24855.275390625), (119.05083465576172, 3276.83984375), (121.06519317626953, 25821.689453125), (123.04457092285156, 408819.5625), (145.02879333496094, 285404.03125), (146.03208923339844, 7596.44384765625), (147.04432678222656, 61518.61328125), (149.06002807617188, 19723.6484375), (154.87460327148438, 3979.773193359375), (160.037353515625, 3901.677490234375), (164.07151794433594, 5104.3779296875), (165.05508422851562, 637123.9375), (168.27130126953125, 3240.80517578125), (177.05509948730469, 1586882.625), (178.05856323242188, 76516.7421875), (188.03250122070312, 6345.5498046875), (192.06340026855469, 7161.03759765625), (204.10295104980469, 7928.84814453125), (218.04264831542969, 4720.6171875), (224.09324645996094, 17527.08984375), (234.03799438476562, 36337.42578125), (237.02908325195312, 3863.527587890625), (248.05422973632812, 13730.029296875), (248.12884521484375, 167127.296875), (249.13050842285156, 7416.2890625), (251.87380981445312, 4099.462890625), (258.745849609375, 3481.69189453125), (264.55508422851562, 5164.216796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IEHDJWSAXBGJIP-RYUDHWBXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00447911306637,"IEHDJWSAXBGJIP-RYUDHWBXSA-N",47402,"CHEBI:73638","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73638","A dipeptide formed from L-phenylalanine and L-valine residues.","C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","IEHDJWSAXBGJIP-RYUDHWBXSA-N",{"$nulls":6},264.1473925,"ZINC04787345","InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)","IEHDJWSAXBGJIP-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","IEHDJWSAXBGJIP-RYUDHWBXSA-N",0,1,0,7359121,"http://pubchem.ncbi.nlm.nih.gov/compound/7359121","chebi","ZINC04787345///AC1OK9BF///(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-methylbutanoate",null,47402,"CHEBI:73638","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73638","A dipeptide formed from L-phenylalanine and L-valine residues.","C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","IEHDJWSAXBGJIP-RYUDHWBXSA-N",{"$nulls":6},264.1473925,"ZINC04787345","InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)","IEHDJWSAXBGJIP-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","IEHDJWSAXBGJIP-RYUDHWBXSA-N",0,1,0,7359121,"http://pubchem.ncbi.nlm.nih.gov/compound/7359121","chebi","ZINC04787345///AC1OK9BF///(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-methylbutanoate",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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[265,2.5520431,4642451.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.571792602539062, 3275.234375), (60.04541015625, 165042.046875), (71.061332702636719, 33414.28125), (72.081748962402344, 81595.8359375), (88.039947509765625, 5406.19384765625), (89.039649963378906, 3503.088134765625), (89.108070373535156, 121741.015625), (95.050048828125, 3192.30078125), (98.060310363769531, 4273.263671875), (102.09180450439453, 15282.9560546875), (104.75392150878906, 3884.205810546875), (107.04969787597656, 14403.62890625), (115.08712005615234, 38621.76953125), (117.03407287597656, 24855.275390625), (119.05083465576172, 3276.83984375), (121.06519317626953, 25821.689453125), (123.04457092285156, 408819.5625), (145.02879333496094, 285404.03125), (146.03208923339844, 7596.44384765625), (147.04432678222656, 61518.61328125), (149.06002807617188, 19723.6484375), (154.87460327148438, 3979.773193359375), (160.037353515625, 3901.677490234375), (164.07151794433594, 5104.3779296875), (165.05508422851562, 637123.9375), (168.27130126953125, 3240.80517578125), (177.05509948730469, 1586882.625), (178.05856323242188, 76516.7421875), (188.03250122070312, 6345.5498046875), (192.06340026855469, 7161.03759765625), (204.10295104980469, 7928.84814453125), (218.04264831542969, 4720.6171875), (224.09324645996094, 17527.08984375), (234.03799438476562, 36337.42578125), (237.02908325195312, 3863.527587890625), (248.05422973632812, 13730.029296875), (248.12884521484375, 167127.296875), (249.13050842285156, 7416.2890625), (251.87380981445312, 4099.462890625), (258.745849609375, 3481.69189453125), (264.55508422851562, 5164.216796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MUIYUSOHHCEUTC-LBPRGKRZSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0394961774307,"MUIYUSOHHCEUTC-LBPRGKRZSA-N",77430,{"$nulls":3},"C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m0/s1","MUIYUSOHHCEUTC-LBPRGKRZSA-N",{"$nulls":6},247.120843404,"2-Oxazolidinone, 3-(2-methyl-1-oxopropyl)-4-(phenylmethyl)-, (4S)-","InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3","MUIYUSOHHCEUTC-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m0/s1","MUIYUSOHHCEUTC-LBPRGKRZSA-N",0,1,0,11436562,"http://pubchem.ncbi.nlm.nih.gov/compound/11436562","gnps","2-Oxazolidinone, 3-(2-methyl-1-oxopropyl)-4-(phenylmethyl)-, (4S)-///SCHEMBL5065685///CTK1J7965///HE076816///(4S)-3-Isobutyryl-4-benzyloxazolidine-2-one///652157-27-2",null,77430,{"$nulls":3},"C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m0/s1","MUIYUSOHHCEUTC-LBPRGKRZSA-N",{"$nulls":6},247.120843404,"2-Oxazolidinone, 3-(2-methyl-1-oxopropyl)-4-(phenylmethyl)-, (4S)-","InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3","MUIYUSOHHCEUTC-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-10(2)13(16)15-12(9-18-14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m0/s1","MUIYUSOHHCEUTC-LBPRGKRZSA-N",0,1,0,11436562,"http://pubchem.ncbi.nlm.nih.gov/compound/11436562","gnps","2-Oxazolidinone, 3-(2-methyl-1-oxopropyl)-4-(phenylmethyl)-, (4S)-///SCHEMBL5065685///CTK1J7965///HE076816///(4S)-3-Isobutyryl-4-benzyloxazolidine-2-one///652157-27-2",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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(232.10801696777344, 25748.33203125), (233.11489868164062, 9408.4375), (234.03816223144531, 138794.640625), (248.05375671386719, 35508.46484375), (248.12893676757812, 156597.25), (249.13246154785156, 10433.40625), (251.87321472167969, 10128.8740234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SFUVCMKSYKHYLD-FNORWQNLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0302870068983,"SFUVCMKSYKHYLD-FNORWQNLSA-N",112828,"CHEBI:9299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9299",null,"C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","SFUVCMKSYKHYLD-FNORWQNLSA-N",null,"C10497","http://www.genome.jp/dbget-bin/www_bget?C10497",{"$nulls":3},264.1473925,"Feruloylputrescine","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)","SFUVCMKSYKHYLD-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","SFUVCMKSYKHYLD-FNORWQNLSA-N",0,1,0,5281796,"http://pubchem.ncbi.nlm.nih.gov/compound/5281796","chebi","Feruloylputrescine///Subaphylline///N-Feruloylputrescine///501-13-3///Subaphyllin///4-Oxy-3-methoxycinnamylputrescine///N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide///N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide///CINNAMAMIDE, N-(4-AMINOBUTYL)-4-HYDROXY-3-METHOXY-///AC1NQZ3Q///N-(E)-Feruloylputrescine///trans-N-Feruloylputrescine///CHEBI:9299///SFUVCMKSYKHYLD-FNORWQNLSA-N///ZINC1531868///6850AB///NSC602818///AKOS016006183///NSC-602818///AJ-26737///AK104138///LP089785///LS-53858///TC-158316///C10497///(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide///(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide///2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-///(2E)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide #///(2E)-N-(4-AMINOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE///2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)- (9CI)",null,112828,"CHEBI:9299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9299",null,"C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","SFUVCMKSYKHYLD-FNORWQNLSA-N",null,"C10497","http://www.genome.jp/dbget-bin/www_bget?C10497",{"$nulls":3},264.1473925,"Feruloylputrescine","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)","SFUVCMKSYKHYLD-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","SFUVCMKSYKHYLD-FNORWQNLSA-N",0,1,0,5281796,"http://pubchem.ncbi.nlm.nih.gov/compound/5281796","chebi","Feruloylputrescine///Subaphylline///N-Feruloylputrescine///501-13-3///Subaphyllin///4-Oxy-3-methoxycinnamylputrescine///N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide///N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide///CINNAMAMIDE, N-(4-AMINOBUTYL)-4-HYDROXY-3-METHOXY-///AC1NQZ3Q///N-(E)-Feruloylputrescine///trans-N-Feruloylputrescine///CHEBI:9299///SFUVCMKSYKHYLD-FNORWQNLSA-N///ZINC1531868///6850AB///NSC602818///AKOS016006183///NSC-602818///AJ-26737///AK104138///LP089785///LS-53858///TC-158316///C10497///(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide///(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide///2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-///(2E)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide #///(2E)-N-(4-AMINOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE///2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)- (9CI)",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.542437,14496834,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.248191833496094, 6643.87744140625), (59.06121826171875, 28399.951171875), (60.045440673828125, 174035.6875), (63.517532348632812, 5897.32861328125), (68.995445251464844, 10306.193359375), (71.061378479003906, 236689.0625), (72.064460754394531, 7583.24853515625), (72.078323364257812, 7031.849609375), (72.081672668457031, 94718.78125), (76.375778198242188, 6952.32275390625), (84.692672729492188, 6246.10986328125), (89.108230590820312, 116180.2578125), (115.08697509765625, 35470.55859375), (117.03389739990234, 16212.56640625), (121.06525421142578, 16623.265625), (123.04461669921875, 460246.78125), (134.05146789550781, 6308.63671875), (141.58287048339844, 6732.7734375), (145.02886962890625, 335347.0625), (147.04429626464844, 96149.9609375), (149.06080627441406, 7780.61767578125), (160.03787231445312, 8820.28125), (162.09233093261719, 11190.89453125), (165.05513000488281, 654526.6875), (174.05500793457031, 12070.078125), (177.05517578125, 1752367.75), (178.05897521972656, 78084.1328125), (178.08647155761719, 8029.25927734375), (188.03219604492188, 52006.4609375), (188.11860656738281, 10939.0361328125), (192.0633544921875, 9642.025390625), (200.92474365234375, 6126.5078125), (204.10330200195312, 26389.794921875), (206.08193969726562, 9136.6611328125), (218.04269409179688, 16246.568359375), (224.0924072265625, 27667.169921875), (224.1346435546875, 6551.75146484375), (232.10801696777344, 25748.33203125), (233.11489868164062, 9408.4375), (234.03816223144531, 138794.640625), (248.05375671386719, 35508.46484375), (248.12893676757812, 156597.25), (249.13246154785156, 10433.40625), (251.87321472167969, 10128.8740234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYSWCHMLFJLLBJ-ZLUOBGJFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0224308858033,"YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",151745,"CHEBI:73321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73321","A tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages.","C9H17N3O5",{"$nulls":3},"InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",{"$nulls":6},247.116820644,"L-Ala-L-Ala-L-Ser","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)","YYSWCHMLFJLLBJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",0,1,0,25191592,"http://pubchem.ncbi.nlm.nih.gov/compound/25191592","chebi","L-Ala-L-Ala-L-Ser///L-alanyl-L-alanyl-L-serine///A-A-S///CHEBI:73321",null,151745,"CHEBI:73321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73321","A tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages.","C9H17N3O5",{"$nulls":3},"InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",{"$nulls":6},247.116820644,"L-Ala-L-Ala-L-Ser","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)","YYSWCHMLFJLLBJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",0,1,0,25191592,"http://pubchem.ncbi.nlm.nih.gov/compound/25191592","chebi","L-Ala-L-Ala-L-Ser///L-alanyl-L-alanyl-L-serine///A-A-S///CHEBI:73321",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.542437,14496834,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.248191833496094, 6643.87744140625), (59.06121826171875, 28399.951171875), (60.045440673828125, 174035.6875), (63.517532348632812, 5897.32861328125), (68.995445251464844, 10306.193359375), (71.061378479003906, 236689.0625), (72.064460754394531, 7583.24853515625), (72.078323364257812, 7031.849609375), (72.081672668457031, 94718.78125), (76.375778198242188, 6952.32275390625), (84.692672729492188, 6246.10986328125), (89.108230590820312, 116180.2578125), (115.08697509765625, 35470.55859375), (117.03389739990234, 16212.56640625), (121.06525421142578, 16623.265625), (123.04461669921875, 460246.78125), (134.05146789550781, 6308.63671875), (141.58287048339844, 6732.7734375), (145.02886962890625, 335347.0625), (147.04429626464844, 96149.9609375), (149.06080627441406, 7780.61767578125), (160.03787231445312, 8820.28125), (162.09233093261719, 11190.89453125), (165.05513000488281, 654526.6875), (174.05500793457031, 12070.078125), (177.05517578125, 1752367.75), (178.05897521972656, 78084.1328125), (178.08647155761719, 8029.25927734375), (188.03219604492188, 52006.4609375), (188.11860656738281, 10939.0361328125), (192.0633544921875, 9642.025390625), (200.92474365234375, 6126.5078125), (204.10330200195312, 26389.794921875), (206.08193969726562, 9136.6611328125), (218.04269409179688, 16246.568359375), (224.0924072265625, 27667.169921875), (224.1346435546875, 6551.75146484375), (232.10801696777344, 25748.33203125), (233.11489868164062, 9408.4375), (234.03816223144531, 138794.640625), (248.05375671386719, 35508.46484375), (248.12893676757812, 156597.25), (249.13246154785156, 10433.40625), (251.87321472167969, 10128.8740234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JGXRIRPMSWHGKN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0679750329789,"JGXRIRPMSWHGKN-UHFFFAOYSA-N",54569,"CHEBI:108374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108374",null,"C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N",{"$nulls":6},247.120843404,"methyl 2-[(cyclopentylcarbonyl)amino]benzoate","InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N",0,1,0,895998,"http://pubchem.ncbi.nlm.nih.gov/compound/895998","chebi","methyl 2-[(cyclopentylcarbonyl)amino]benzoate///AK-968/14002960///544438-31-5///AC1LI0S0///Oprea1_836090///MLS000062997///CHEMBL1406770///HMS1589P07///HMS2388P24///ZINC473320///STK437872///ZINC00473320///AKOS003285809///MCULE-2174167878///AK452970///Methyl 2-(cyclopentanecarboxamido)benzoate///OR282164///SMR000071684///methyl 2-(cyclopentylcarbonylamino)benzoate///KB-297484///methyl 2-(cyclopentanecarbonylamino)benzoate///ST50926055///BENZOIC ACID,2-[(CYCLOPENTYLCARBONYL)AMINO]-,METHYL ESTER",null,54569,"CHEBI:108374","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108374",null,"C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N",{"$nulls":6},247.120843404,"methyl 2-[(cyclopentylcarbonyl)amino]benzoate","InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)","JGXRIRPMSWHGKN-UHFFFAOYSA-N",0,1,0,895998,"http://pubchem.ncbi.nlm.nih.gov/compound/895998","chebi","methyl 2-[(cyclopentylcarbonyl)amino]benzoate///AK-968/14002960///544438-31-5///AC1LI0S0///Oprea1_836090///MLS000062997///CHEMBL1406770///HMS1589P07///HMS2388P24///ZINC473320///STK437872///ZINC00473320///AKOS003285809///MCULE-2174167878///AK452970///Methyl 2-(cyclopentanecarboxamido)benzoate///OR282164///SMR000071684///methyl 2-(cyclopentylcarbonylamino)benzoate///KB-297484///methyl 2-(cyclopentanecarbonylamino)benzoate///ST50926055///BENZOIC ACID,2-[(CYCLOPENTYLCARBONYL)AMINO]-,METHYL ESTER",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",{"$nulls":6},264.13615912,"Burrodin","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3","HSNYUOAAQCCKRP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",0,1,0,177140,"http://pubchem.ncbi.nlm.nih.gov/compound/177140","chebi","Burrodin///CHEMBL509159///CHEBI:69343///20555-02-6///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///AC1L42KE///BDBM50269679///PL050049///10alphaH-Ambros-11(13)-en-12-oic acid, 2alpha,8beta-dihydroxy-4-oxo-, gamma-lactone///2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione///(3AR,4AS,7S,7AS,8S,9AR)-7-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-DODECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///28975-01-1///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8beta,9aalpha))-",null,44306,"CHEBI:69343","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69343","A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",{"$nulls":6},264.13615912,"Burrodin","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3","HSNYUOAAQCCKRP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1","HSNYUOAAQCCKRP-UGKIOTTESA-N",0,1,0,177140,"http://pubchem.ncbi.nlm.nih.gov/compound/177140","chebi","Burrodin///CHEMBL509159///CHEBI:69343///20555-02-6///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-///AC1L42KE///BDBM50269679///PL050049///10alphaH-Ambros-11(13)-en-12-oic acid, 2alpha,8beta-dihydroxy-4-oxo-, gamma-lactone///2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione///(3AR,4AS,7S,7AS,8S,9AR)-7-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-DODECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE///(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///(3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione///28975-01-1///Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8beta,9aalpha))-",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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(203.10670471191406, 54908.75), (204.10209655761719, 105545.46875), (205.12295532226562, 10996.4580078125), (207.06655883789062, 3166.962158203125), (211.11152648925781, 23761.3203125), (217.12269592285156, 32500.328125), (218.04216003417969, 3442.603515625), (219.13815307617188, 11682.3046875), (229.12252807617188, 39238.4296875), (234.03762817382812, 30282.154296875), (235.13333129882812, 13055.9267578125), (235.91215515136719, 2643.6767578125), (247.10832214355469, 4062.979736328125), (247.13284301757812, 78569.796875), (248.05316162109375, 5071.35302734375), (248.12849426269531, 61365.9609375), (249.98054504394531, 4333.74267578125), (255.96585083007812, 11502.9638671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-LXGGSRJLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0168476290096,"JLIDBLDQVAYHNE-LXGGSRJLSA-N",55616,"CHEBI:22152///CHEBI:62071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22152///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62071","A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3.///A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",{"$nulls":6},264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",0,1,0,5375199,"http://pubchem.ncbi.nlm.nih.gov/compound/5375199","enzo///chebi","ABSCISIC ACID///14375-45-2///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Abscisinsaeure///Abszisinsaeure///acido abscisico///(+/-)-Abscisic acid///acide abscissique///(+)-Abscisic acid///Dormin///CHEBI:22152///JLIDBLDQVAYHNE-LXGGSRJLSA-N///C15H20O4///ST056307///2-cis,4-trans-Abscisic acid///(2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid///2-cis-abscisic acid///ABA///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid///AC1NT9EJ///Spectrum5_000342///DSSTox_CID_10604///DSSTox_RID_78851///DSSTox_GSID_30604///BSPBio_002916///A1049_SIGMA///SPECTRUM1502234///862169_ALDRICH///CHEMBL379808///PBI-57///(+/-)-Aba///Jsp004339///CHEBI:62431///HMS1921N10///Pharmakon1600-01502234///(+)-2-cis,4-trans-abscisic acid///(+/-)-(cis,Trans)-abscisic acid///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///Tox21_201137///CA-722///CCG-38879///MFCD00066545///NSC759648///SBB003072///AKOS015903032///Abscisic acid, (+/-)-(2Z,4E)-///AN-1423///NSC-759648///SDCCGMLS-0066860.P001///NCGC00017240-02///NCGC00017240-03///NCGC00017240-04///NCGC00017240-05///NCGC00017240-06///NCGC00017240-07///NCGC00091094-01///NCGC00091094-02///NCGC00091094-03///NCGC00091094-04///NCGC00258689-01///4CN-2982///AK-91023///L903///OR030458///SC-16385///Abscisic acid (+/-)-cis,trans-form [MI]///CAS-14375-45-2///KB-206885///LS-190476///LS-190722///LS-194449///4CH-024069///A0792///FT-0082739///13F617B4-6D52-4DAF-ADA1-A7FE2B84E828///5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid///(2Z,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid///(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-",null,55616,"CHEBI:22152///CHEBI:62071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22152///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62071","A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3.///A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",{"$nulls":6},264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",0,1,0,5375199,"http://pubchem.ncbi.nlm.nih.gov/compound/5375199","enzo///chebi","ABSCISIC ACID///14375-45-2///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Abscisinsaeure///Abszisinsaeure///acido abscisico///(+/-)-Abscisic acid///acide abscissique///(+)-Abscisic acid///Dormin///CHEBI:22152///JLIDBLDQVAYHNE-LXGGSRJLSA-N///C15H20O4///ST056307///2-cis,4-trans-Abscisic acid///(2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid///2-cis-abscisic acid///ABA///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid///AC1NT9EJ///Spectrum5_000342///DSSTox_CID_10604///DSSTox_RID_78851///DSSTox_GSID_30604///BSPBio_002916///A1049_SIGMA///SPECTRUM1502234///862169_ALDRICH///CHEMBL379808///PBI-57///(+/-)-Aba///Jsp004339///CHEBI:62431///HMS1921N10///Pharmakon1600-01502234///(+)-2-cis,4-trans-abscisic acid///(+/-)-(cis,Trans)-abscisic acid///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///Tox21_201137///CA-722///CCG-38879///MFCD00066545///NSC759648///SBB003072///AKOS015903032///Abscisic acid, (+/-)-(2Z,4E)-///AN-1423///NSC-759648///SDCCGMLS-0066860.P001///NCGC00017240-02///NCGC00017240-03///NCGC00017240-04///NCGC00017240-05///NCGC00017240-06///NCGC00017240-07///NCGC00091094-01///NCGC00091094-02///NCGC00091094-03///NCGC00091094-04///NCGC00258689-01///4CN-2982///AK-91023///L903///OR030458///SC-16385///Abscisic acid (+/-)-cis,trans-form [MI]///CAS-14375-45-2///KB-206885///LS-190476///LS-190722///LS-194449///4CH-024069///A0792///FT-0082739///13F617B4-6D52-4DAF-ADA1-A7FE2B84E828///5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid///(2Z,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid///(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1","ABHMZEUMNLKTON-OANMRLRGSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3","ABHMZEUMNLKTON-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1","ABHMZEUMNLKTON-OANMRLRGSA-N",0,0,0,{"$nulls":5},194516,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1","ABHMZEUMNLKTON-OANMRLRGSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3","ABHMZEUMNLKTON-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1","ABHMZEUMNLKTON-OANMRLRGSA-N",0,0,0,{"$nulls":5},12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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0.00054857990946]",5.0533189466E-3,"PRFWDFBVAWMKOR-BBWOBEDSSA-N",96049,"CHEBI:2982","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2982",null,"C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1","PRFWDFBVAWMKOR-BBWOBEDSSA-N",null,"C09349","http://www.genome.jp/dbget-bin/www_bget?C09349",{"$nulls":3},264.13615912,"BAILEYIN","InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3","PRFWDFBVAWMKOR-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1","PRFWDFBVAWMKOR-BBWOBEDSSA-N",0,1,0,5281429,"http://pubchem.ncbi.nlm.nih.gov/compound/5281429","chebi","BAILEYIN///27875-37-2///C09349///CHEBI:2982///PL052892///(1R,3R,5R,7S,8Z,11S)-7-HYDROXY-5,9-DIMETHYL-14-METHYLIDENE-4,12-DIOXATRICYCLO[9.3.0.0(3),?]TETRADEC-8-EN-13-ONE",null,96049,"CHEBI:2982","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2982",null,"C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1","PRFWDFBVAWMKOR-BBWOBEDSSA-N",null,"C09349","http://www.genome.jp/dbget-bin/www_bget?C09349",{"$nulls":3},264.13615912,"BAILEYIN","InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3","PRFWDFBVAWMKOR-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1","PRFWDFBVAWMKOR-BBWOBEDSSA-N",0,1,0,5281429,"http://pubchem.ncbi.nlm.nih.gov/compound/5281429","chebi","BAILEYIN///27875-37-2///C09349///CHEBI:2982///PL052892///(1R,3R,5R,7S,8Z,11S)-7-HYDROXY-5,9-DIMETHYL-14-METHYLIDENE-4,12-DIOXATRICYCLO[9.3.0.0(3),?]TETRADEC-8-EN-13-ONE",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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(159.08084106445312, 21905.228515625), (159.11720275878906, 37731.48046875), (161.09590148925781, 35787.84765625), (161.13339233398438, 3427.633056640625), (163.07533264160156, 3592.744384765625), (165.05494689941406, 149848.453125), (165.09111022949219, 32071.873046875), (171.1173095703125, 3740.19921875), (172.0875244140625, 8807.37109375), (173.09634399414062, 14138.1513671875), (173.13203430175781, 22445.142578125), (175.07548522949219, 63722.1171875), (175.11172485351562, 36195.609375), (177.05487060546875, 718747.4375), (178.05842590332031, 47809.88671875), (183.11643981933594, 5536.47314453125), (186.10397338867188, 3999.744873046875), (187.11199951171875, 49798.3515625), (188.03216552734375, 4954.5185546875), (189.09088134765625, 15045.865234375), (189.12736511230469, 5412.54931640625), (191.0694580078125, 3139.121337890625), (193.08624267578125, 23657.0546875), (196.08840942382812, 4330.984375), (199.11245727539062, 14447.1416015625), (201.12745666503906, 43268.67578125), (203.10670471191406, 54908.75), (204.10209655761719, 105545.46875), (205.12295532226562, 10996.4580078125), (207.06655883789062, 3166.962158203125), (211.11152648925781, 23761.3203125), (217.12269592285156, 32500.328125), (218.04216003417969, 3442.603515625), (219.13815307617188, 11682.3046875), (229.12252807617188, 39238.4296875), (234.03762817382812, 30282.154296875), (235.13333129882812, 13055.9267578125), (235.91215515136719, 2643.6767578125), (247.10832214355469, 4062.979736328125), (247.13284301757812, 78569.796875), (248.05316162109375, 5071.35302734375), (248.12849426269531, 61365.9609375), (249.98054504394531, 4333.74267578125), (255.96585083007812, 11502.9638671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-FEGZXCSJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0168476290096,"JLIDBLDQVAYHNE-FEGZXCSJSA-N",55626,"CHEBI:62431///CHEBI:62432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62431///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62432","Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration.///A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?","JLIDBLDQVAYHNE-FEGZXCSJSA-N",{"$nulls":6},264.13615912,"abscisates///abscisic acids","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?","JLIDBLDQVAYHNE-FEGZXCSJSA-N",0,1,0,null,null,"chebi","abscisate",null,55626,"CHEBI:62431///CHEBI:62432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62431///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62432","Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration.///A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?","JLIDBLDQVAYHNE-FEGZXCSJSA-N",{"$nulls":6},264.13615912,"abscisates///abscisic acids","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?","JLIDBLDQVAYHNE-FEGZXCSJSA-N",0,1,0,null,null,"chebi","abscisate",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3/t8-,10-,11+,13+,14-,15-/m0/s1","MTWJZPQSLLTADW-CVMXMQRSSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3","MTWJZPQSLLTADW-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3/t8-,10-,11+,13+,14-,15-/m0/s1","MTWJZPQSLLTADW-CVMXMQRSSA-N",0,0,0,{"$nulls":5},187998,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3/t8-,10-,11+,13+,14-,15-/m0/s1","MTWJZPQSLLTADW-CVMXMQRSSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3","MTWJZPQSLLTADW-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3/t8-,10-,11+,13+,14-,15-/m0/s1","MTWJZPQSLLTADW-CVMXMQRSSA-N",0,0,0,{"$nulls":5},12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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0.00054857990946]",0.00679505557847,"FVLVBPDQNARYJU-UHFFFAOYSA-N",31992,"CHEBI:6863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6863","An organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.","C10H18ClN3O2",{"$nulls":3},"InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",null,"C07640","http://www.genome.jp/dbget-bin/www_bget?C07640",{"$nulls":3},247.108754496,"semustine","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",0,1,0,5198,"http://pubchem.ncbi.nlm.nih.gov/compound/5198","chebi///wikidata","semustine///Methyl-CCNU///MeCCNU///METHYL CCNU///13909-09-6///trans-Methyl-CCNU///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Lomustine, methyl-///Semustinum///Semustina///Lomustine, methyl///NSC 95441///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///ICIG 1110///NCI-C04955///N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea///NSC95441///Semustine [USAN:INN]///Semustinum [INN-Latin]///Semustina [INN-Spanish]///UNII-EGU4CMI14D///UNII-2281H4FBL9///CCRIS 6336///CHEBI:6863///NSC 135091///Methyl-CCNU [Chloroethyl nitrosoureas]///NCGC00095051-01///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-///1-(2-Chloroethyl)-3-(trans-4-methylcyclohexane)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans-///1-(2-Choroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea///cis-1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///N-(2-Chloroethyl)-N'-(trans-4-methylcyclohexyl)-N-nitrosourea///UNII-6YY7T1T567///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, (Z)-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, trans-///1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea [Chloroethyl nitrosoureas]///33185-87-4///SMR000058889///Me-CCNU///1-[2-Chloroethyl]-3-[4-methylcyclohexyl]-1-nitrosourea///trans-Semustine///cis-Semustine///1-(2-Chloroethyl)-1-(((4-methylcyclohexyl)amino)carbonyl)-2-oxohydrazine///cis-Methyl CCNU///trans-Methyl CCNU///MeCCNU (trans)///NSC-95441///Prestwick_1013///Spectrum_001335///Semustine (USAN/INN)///AC1L1JTC///AC1Q5MLQ///Spectrum2_000911///Spectrum3_000966///Spectrum4_001084///Spectrum5_001087///EGU4CMI14D///SCHEMBL4500///DSSTox_CID_11603///DSSTox_RID_78887///DSSTox_GSID_31603///BSPBio_002571///KBioGR_001468///KBioSS_001815///MLS000069831///MLS001074931///CHEMBL12948///DivK1c_000020///S4026_SIGMA///SPECTRUM1503422///SPBio_000782///SCHEMBL4959160///CHEMBL1967746///CHEMBL2051944///CTK4C1614///HMS500A22///HSDB 7760///KBio1_000020///KBio2_001815///KBio2_004383///KBio2_006951///KBio3_001791///FVLVBPDQNARYJU-UHFFFAOYSA-N///NINDS_000020///2281H4FBL9///HMS1922C16///HMS2093E21///KST-1B5900///Pharmakon1600-01503422///ZINC3874951///Tox21_111404///AR-1B0587///CCG-39897///LS-814///NSC135091///NSC758471///ZINC03874951///NSC-135091///NSC-758471///IDI1_000020///QTL1_000073///NCGC00095051-02///NCGC00095051-03///NCGC00095051-04///NCI60_042122///OR006477///OR217586///AI3-52897///CAS-13909-09-6///LS-159442///C07640///D05822///1-(2-Chloroethyl)-3-(4-methyl-cyclohexyl)-1-nitrosourea///UNII-6YY7T1T567 component FVLVBPDQNARYJU-DTORHVGOSA-N///UNII-6YY7T1T567 component FVLVBPDQNARYJU-KYZUINATSA-N///Urea,N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///1-trans-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Urea, 3-(beta-chloroethyl)-1-(4-methylcyclohexyl)-3-nitroso-///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis-///1-(2-Chloroethyl)-3-(4alpha-methylcyclohexan-1alpha-yl)-1-nitrosourea///1-(2-Chloroethyl)-3-(4beta-methylcyclohexan-1alpha-yl)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis- (8CI)///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans- (8CI)///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis- (9CI)///33073-59-5",null,31992,"CHEBI:6863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6863","An organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.","C10H18ClN3O2",{"$nulls":3},"InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",null,"C07640","http://www.genome.jp/dbget-bin/www_bget?C07640",{"$nulls":3},247.108754496,"semustine","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",0,1,0,5198,"http://pubchem.ncbi.nlm.nih.gov/compound/5198","chebi///wikidata","semustine///Methyl-CCNU///MeCCNU///METHYL CCNU///13909-09-6///trans-Methyl-CCNU///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Lomustine, methyl-///Semustinum///Semustina///Lomustine, methyl///NSC 95441///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///ICIG 1110///NCI-C04955///N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea///NSC95441///Semustine [USAN:INN]///Semustinum [INN-Latin]///Semustina [INN-Spanish]///UNII-EGU4CMI14D///UNII-2281H4FBL9///CCRIS 6336///CHEBI:6863///NSC 135091///Methyl-CCNU [Chloroethyl nitrosoureas]///NCGC00095051-01///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-///1-(2-Chloroethyl)-3-(trans-4-methylcyclohexane)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans-///1-(2-Choroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea///cis-1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///N-(2-Chloroethyl)-N'-(trans-4-methylcyclohexyl)-N-nitrosourea///UNII-6YY7T1T567///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, (Z)-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, trans-///1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea [Chloroethyl nitrosoureas]///33185-87-4///SMR000058889///Me-CCNU///1-[2-Chloroethyl]-3-[4-methylcyclohexyl]-1-nitrosourea///trans-Semustine///cis-Semustine///1-(2-Chloroethyl)-1-(((4-methylcyclohexyl)amino)carbonyl)-2-oxohydrazine///cis-Methyl CCNU///trans-Methyl CCNU///MeCCNU (trans)///NSC-95441///Prestwick_1013///Spectrum_001335///Semustine (USAN/INN)///AC1L1JTC///AC1Q5MLQ///Spectrum2_000911///Spectrum3_000966///Spectrum4_001084///Spectrum5_001087///EGU4CMI14D///SCHEMBL4500///DSSTox_CID_11603///DSSTox_RID_78887///DSSTox_GSID_31603///BSPBio_002571///KBioGR_001468///KBioSS_001815///MLS000069831///MLS001074931///CHEMBL12948///DivK1c_000020///S4026_SIGMA///SPECTRUM1503422///SPBio_000782///SCHEMBL4959160///CHEMBL1967746///CHEMBL2051944///CTK4C1614///HMS500A22///HSDB 7760///KBio1_000020///KBio2_001815///KBio2_004383///KBio2_006951///KBio3_001791///FVLVBPDQNARYJU-UHFFFAOYSA-N///NINDS_000020///2281H4FBL9///HMS1922C16///HMS2093E21///KST-1B5900///Pharmakon1600-01503422///ZINC3874951///Tox21_111404///AR-1B0587///CCG-39897///LS-814///NSC135091///NSC758471///ZINC03874951///NSC-135091///NSC-758471///IDI1_000020///QTL1_000073///NCGC00095051-02///NCGC00095051-03///NCGC00095051-04///NCI60_042122///OR006477///OR217586///AI3-52897///CAS-13909-09-6///LS-159442///C07640///D05822///1-(2-Chloroethyl)-3-(4-methyl-cyclohexyl)-1-nitrosourea///UNII-6YY7T1T567 component FVLVBPDQNARYJU-DTORHVGOSA-N///UNII-6YY7T1T567 component FVLVBPDQNARYJU-KYZUINATSA-N///Urea,N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///1-trans-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Urea, 3-(beta-chloroethyl)-1-(4-methylcyclohexyl)-3-nitroso-///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis-///1-(2-Chloroethyl)-3-(4alpha-methylcyclohexan-1alpha-yl)-1-nitrosourea///1-(2-Chloroethyl)-3-(4beta-methylcyclohexan-1alpha-yl)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis- (8CI)///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans- (8CI)///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis- (9CI)///33073-59-5",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
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0.00054857990946]",0.000138319585095,"ZRJBHWIHUMBLCN-ZUZCIYMTSA-N",156372,"CHEBI:94624","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94624",null,"C15H18N2O",null,null,72456,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1","ZRJBHWIHUMBLCN-ZUZCIYMTSA-N",{"$nulls":6},242.141913196,"Huperzine A","InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)","ZRJBHWIHUMBLCN-UHFFFAOYSA-N","InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1","ZRJBHWIHUMBLCN-ZUZCIYMTSA-N",0,1,0,449069,"http://pubchem.ncbi.nlm.nih.gov/compound/449069","chebi///img","Huperzine A///(-)-huperzine A///102518-79-6///120786-18-7///AC1LINDQ///AC1L9MOL///AC1LGYS6///Spectrum2_000835///Spectrum3_001074///Spectrum4_001229///Spectrum5_001701///BSPBio_002688///KBioGR_001698///MLS001424307///SPBio_000789///SCHEMBL16789797///BCBcMAP01_000072///KBio3_001908///HMS2052D07///AC-488///CCG-101168///NC00418///SMP1_000153///AN-15769///BC677910///SMR000469231",null,156372,"CHEBI:94624","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94624",null,"C15H18N2O",null,null,72456,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1","ZRJBHWIHUMBLCN-ZUZCIYMTSA-N",{"$nulls":6},242.141913196,"Huperzine 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[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IXRHWRRLTANMPL-CVZWCJCVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00070528245335,"IXRHWRRLTANMPL-CVZWCJCVSA-N",52240,"CHEBI:55361","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55361","A germacranolide isolated from Laurus nobilis L.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1","IXRHWRRLTANMPL-CVZWCJCVSA-N",{"$nulls":6},264.13615912,"PEROXYCOSTUNOLIDE","InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3","IXRHWRRLTANMPL-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1","IXRHWRRLTANMPL-CVZWCJCVSA-N",0,1,0,13895607,"http://pubchem.ncbi.nlm.nih.gov/compound/13895607","chebi","PEROXYCOSTUNOLIDE///Verlotorin///(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one///CHEBI:55361",null,52240,"CHEBI:55361","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55361","A germacranolide isolated from Laurus nobilis L.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1","IXRHWRRLTANMPL-CVZWCJCVSA-N",{"$nulls":6},264.13615912,"PEROXYCOSTUNOLIDE","InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3","IXRHWRRLTANMPL-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1","IXRHWRRLTANMPL-CVZWCJCVSA-N",0,1,0,13895607,"http://pubchem.ncbi.nlm.nih.gov/compound/13895607","chebi","PEROXYCOSTUNOLIDE///Verlotorin///(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one///CHEBI:55361",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NGPDZEACIWDCKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.09776321176E-4,"NGPDZEACIWDCKX-UHFFFAOYSA-N",80515,{"$nulls":3},"C15H20O4","HMDB36130","http://www.hmdb.ca/metabolites/HMDB36130",null,"InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"4-Epipallensin","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N",0,1,0,619337,"http://pubchem.ncbi.nlm.nih.gov/compound/619337","hmdb","4-Epipallensin///AC1LDIXN///AC1Q2QHT///SCHEMBL3353829///NGPDZEACIWDCKX-UHFFFAOYSA-N///1351-48-0///MCULE-7025819167///13-hydroxy-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0^{2,6}]tridec-11-ene-4,10-dione///9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione///(3S,3aS,5aR,9S,9aR,9bS)-9-hydroxy-3,5a,9-Trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione///Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9S,9aR,9bS)-",null,80515,{"$nulls":3},"C15H20O4","HMDB36130","http://www.hmdb.ca/metabolites/HMDB36130",null,"InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"4-Epipallensin","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3","NGPDZEACIWDCKX-UHFFFAOYSA-N",0,1,0,619337,"http://pubchem.ncbi.nlm.nih.gov/compound/619337","hmdb","4-Epipallensin///AC1LDIXN///AC1Q2QHT///SCHEMBL3353829///NGPDZEACIWDCKX-UHFFFAOYSA-N///1351-48-0///MCULE-7025819167///13-hydroxy-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0^{2,6}]tridec-11-ene-4,10-dione///9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione///(3S,3aS,5aR,9S,9aR,9bS)-9-hydroxy-3,5a,9-Trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione///Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9S,9aR,9bS)-",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MRLXXQBBRNRWDA-DBLSXQDMSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000950353450551,"MRLXXQBBRNRWDA-DBLSXQDMSA-N",172873,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8?,9-,11+,15-/m1/s1","MRLXXQBBRNRWDA-DBLSXQDMSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)","MRLXXQBBRNRWDA-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8?,9-,11+,15-/m1/s1","MRLXXQBBRNRWDA-DBLSXQDMSA-N",0,0,0,{"$nulls":5},172873,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8?,9-,11+,15-/m1/s1","MRLXXQBBRNRWDA-DBLSXQDMSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)","MRLXXQBBRNRWDA-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8?,9-,11+,15-/m1/s1","MRLXXQBBRNRWDA-DBLSXQDMSA-N",0,0,0,{"$nulls":5},4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZAPNUFCAIXITRW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.83018869217e-05,"ZAPNUFCAIXITRW-UHFFFAOYSA-N",152166,{"$nulls":3},"C15H20O4","HMDB34719","http://www.hmdb.ca/metabolites/HMDB34719",null,"InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"Isoamberboin","InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N",0,1,0,14589063,"http://pubchem.ncbi.nlm.nih.gov/compound/14589063","hmdb","Isoamberboin///SCHEMBL10307511///4-hydroxy-3,9-dimethyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione",null,152166,{"$nulls":3},"C15H20O4","HMDB34719","http://www.hmdb.ca/metabolites/HMDB34719",null,"InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"Isoamberboin","InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3","ZAPNUFCAIXITRW-UHFFFAOYSA-N",0,1,0,14589063,"http://pubchem.ncbi.nlm.nih.gov/compound/14589063","hmdb","Isoamberboin///SCHEMBL10307511///4-hydroxy-3,9-dimethyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WCCJCLMKFUGPKV-OUDWSZOFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000149981137161,"WCCJCLMKFUGPKV-OUDWSZOFSA-N",193878,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3/b6-5+,8-7-/t10-,11+,12?,13-,14-,15-/m1/s1","WCCJCLMKFUGPKV-OUDWSZOFSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3","WCCJCLMKFUGPKV-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3/b6-5+,8-7-/t10-,11+,12?,13-,14-,15-/m1/s1","WCCJCLMKFUGPKV-OUDWSZOFSA-N",0,0,0,{"$nulls":5},193878,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3/b6-5+,8-7-/t10-,11+,12?,13-,14-,15-/m1/s1","WCCJCLMKFUGPKV-OUDWSZOFSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3","WCCJCLMKFUGPKV-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-3-5-6-12(17)15-14-9-13(19-15)11(16)8-7-10(4-2)18-14/h1,5-8,10-17H,4,9H2,2H3/b6-5+,8-7-/t10-,11+,12?,13-,14-,15-/m1/s1","WCCJCLMKFUGPKV-OUDWSZOFSA-N",0,0,0,{"$nulls":5},4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-LXGGSRJLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00090000603353,"JLIDBLDQVAYHNE-LXGGSRJLSA-N",55616,"CHEBI:22152///CHEBI:62071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22152///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62071","A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3.///A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",{"$nulls":6},264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",0,1,0,5375199,"http://pubchem.ncbi.nlm.nih.gov/compound/5375199","enzo///chebi","ABSCISIC ACID///14375-45-2///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Abscisinsaeure///Abszisinsaeure///acido abscisico///(+/-)-Abscisic acid///acide abscissique///(+)-Abscisic acid///Dormin///CHEBI:22152///JLIDBLDQVAYHNE-LXGGSRJLSA-N///C15H20O4///ST056307///2-cis,4-trans-Abscisic acid///(2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid///2-cis-abscisic acid///ABA///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid///AC1NT9EJ///Spectrum5_000342///DSSTox_CID_10604///DSSTox_RID_78851///DSSTox_GSID_30604///BSPBio_002916///A1049_SIGMA///SPECTRUM1502234///862169_ALDRICH///CHEMBL379808///PBI-57///(+/-)-Aba///Jsp004339///CHEBI:62431///HMS1921N10///Pharmakon1600-01502234///(+)-2-cis,4-trans-abscisic acid///(+/-)-(cis,Trans)-abscisic acid///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///Tox21_201137///CA-722///CCG-38879///MFCD00066545///NSC759648///SBB003072///AKOS015903032///Abscisic acid, (+/-)-(2Z,4E)-///AN-1423///NSC-759648///SDCCGMLS-0066860.P001///NCGC00017240-02///NCGC00017240-03///NCGC00017240-04///NCGC00017240-05///NCGC00017240-06///NCGC00017240-07///NCGC00091094-01///NCGC00091094-02///NCGC00091094-03///NCGC00091094-04///NCGC00258689-01///4CN-2982///AK-91023///L903///OR030458///SC-16385///Abscisic acid (+/-)-cis,trans-form [MI]///CAS-14375-45-2///KB-206885///LS-190476///LS-190722///LS-194449///4CH-024069///A0792///FT-0082739///13F617B4-6D52-4DAF-ADA1-A7FE2B84E828///5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid///(2Z,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid///(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-",null,55616,"CHEBI:22152///CHEBI:62071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22152///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62071","A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3.///A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",{"$nulls":6},264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-","JLIDBLDQVAYHNE-LXGGSRJLSA-N",0,1,0,5375199,"http://pubchem.ncbi.nlm.nih.gov/compound/5375199","enzo///chebi","ABSCISIC ACID///14375-45-2///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Abscisinsaeure///Abszisinsaeure///acido abscisico///(+/-)-Abscisic acid///acide abscissique///(+)-Abscisic acid///Dormin///CHEBI:22152///JLIDBLDQVAYHNE-LXGGSRJLSA-N///C15H20O4///ST056307///2-cis,4-trans-Abscisic acid///(2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid///2-cis-abscisic acid///ABA///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid///AC1NT9EJ///Spectrum5_000342///DSSTox_CID_10604///DSSTox_RID_78851///DSSTox_GSID_30604///BSPBio_002916///A1049_SIGMA///SPECTRUM1502234///862169_ALDRICH///CHEMBL379808///PBI-57///(+/-)-Aba///Jsp004339///CHEBI:62431///HMS1921N10///Pharmakon1600-01502234///(+)-2-cis,4-trans-abscisic acid///(+/-)-(cis,Trans)-abscisic acid///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///Tox21_201137///CA-722///CCG-38879///MFCD00066545///NSC759648///SBB003072///AKOS015903032///Abscisic acid, (+/-)-(2Z,4E)-///AN-1423///NSC-759648///SDCCGMLS-0066860.P001///NCGC00017240-02///NCGC00017240-03///NCGC00017240-04///NCGC00017240-05///NCGC00017240-06///NCGC00017240-07///NCGC00091094-01///NCGC00091094-02///NCGC00091094-03///NCGC00091094-04///NCGC00258689-01///4CN-2982///AK-91023///L903///OR030458///SC-16385///Abscisic acid (+/-)-cis,trans-form [MI]///CAS-14375-45-2///KB-206885///LS-190476///LS-190722///LS-194449///4CH-024069///A0792///FT-0082739///13F617B4-6D52-4DAF-ADA1-A7FE2B84E828///5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid///(2Z,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid///(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MRLXXQBBRNRWDA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000950353450551,"MRLXXQBBRNRWDA-UHFFFAOYSA-N",{"$nulls":60},12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KNEQPJSDSYNUHP-VURMDHGXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000732357937146,"KNEQPJSDSYNUHP-VURMDHGXSA-N",62627,{"$nulls":3},"C15H20O4","HMDB36931","http://www.hmdb.ca/metabolites/HMDB36931",null,"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-","KNEQPJSDSYNUHP-VURMDHGXSA-N",{"$nulls":6},264.13615912,"3a,4,7,8,9,10,11,11a-Octahydro-4,9-dihydroxy-6-methyl-3,10-bis(methylene)cyclodeca[b]furan-2(3H)-one","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3","KNEQPJSDSYNUHP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-","KNEQPJSDSYNUHP-VURMDHGXSA-N",0,1,0,20835504,"http://pubchem.ncbi.nlm.nih.gov/compound/20835504","hmdb","3a,4,7,8,9,10,11,11a-Octahydro-4,9-dihydroxy-6-methyl-3,10-bis(methylene)cyclodeca[b]furan-2(3H)-one",null,62627,{"$nulls":3},"C15H20O4","HMDB36931","http://www.hmdb.ca/metabolites/HMDB36931",null,"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-","KNEQPJSDSYNUHP-VURMDHGXSA-N",{"$nulls":6},264.13615912,"3a,4,7,8,9,10,11,11a-Octahydro-4,9-dihydroxy-6-methyl-3,10-bis(methylene)cyclodeca[b]furan-2(3H)-one","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3","KNEQPJSDSYNUHP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-","KNEQPJSDSYNUHP-VURMDHGXSA-N",0,1,0,20835504,"http://pubchem.ncbi.nlm.nih.gov/compound/20835504","hmdb","3a,4,7,8,9,10,11,11a-Octahydro-4,9-dihydroxy-6-methyl-3,10-bis(methylene)cyclodeca[b]furan-2(3H)-one",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VLJBPLOIFLPLAP-AUCBNHOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.97183537515E-4,"VLJBPLOIFLPLAP-AUCBNHOYSA-N",172479,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3/t8-,11-,13+,14+,15-/m1/s1","VLJBPLOIFLPLAP-AUCBNHOYSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3","VLJBPLOIFLPLAP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3/t8-,11-,13+,14+,15-/m1/s1","VLJBPLOIFLPLAP-AUCBNHOYSA-N",0,0,0,{"$nulls":5},172479,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3/t8-,11-,13+,14+,15-/m1/s1","VLJBPLOIFLPLAP-AUCBNHOYSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3","VLJBPLOIFLPLAP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8,11,17H,2,5-7H2,1,3-4H3/t8-,11-,13+,14+,15-/m1/s1","VLJBPLOIFLPLAP-AUCBNHOYSA-N",0,0,0,{"$nulls":5},12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KKNXLCGOZLVUHL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00669085510995,"KKNXLCGOZLVUHL-UHFFFAOYSA-N",61989,{"$nulls":3},"C15H20O4","HMDB30102","http://www.hmdb.ca/metabolites/HMDB30102",null,"InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"hulupinic acid","InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N",0,1,0,12310637,"http://pubchem.ncbi.nlm.nih.gov/compound/12310637","hmdb","hulupinic acid///4,5-DIHYDROXY-2,2-BIS(3-METHYLBUT-2-EN-1-YL)CYCLOPENT-4-ENE-1,3-DIONE///CHEMBL454528///MEGxp0_000102///ACon0_000338///ZINC100772750///AM018951///4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione///1891-42-5",null,61989,{"$nulls":3},"C15H20O4","HMDB30102","http://www.hmdb.ca/metabolites/HMDB30102",null,"InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"hulupinic acid","InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3","KKNXLCGOZLVUHL-UHFFFAOYSA-N",0,1,0,12310637,"http://pubchem.ncbi.nlm.nih.gov/compound/12310637","hmdb","hulupinic acid///4,5-DIHYDROXY-2,2-BIS(3-METHYLBUT-2-EN-1-YL)CYCLOPENT-4-ENE-1,3-DIONE///CHEMBL454528///MEGxp0_000102///ACon0_000338///ZINC100772750///AM018951///4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione///1891-42-5",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GJNDXQBALKCYSZ-RYUDHWBXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00879296234821,"GJNDXQBALKCYSZ-RYUDHWBXSA-N",35384,"CHEBI:75016","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75016","A dipeptide formed from L-valine and L-phenylalanine residues.","C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","GJNDXQBALKCYSZ-RYUDHWBXSA-N",{"$nulls":6},264.1473925,"ZINC01605725","InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)","GJNDXQBALKCYSZ-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","GJNDXQBALKCYSZ-RYUDHWBXSA-N",0,1,0,6993119,"http://pubchem.ncbi.nlm.nih.gov/compound/6993119","chebi","ZINC01605725///AC1ODSZ0///CJ-25889///(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate",null,35384,"CHEBI:75016","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75016","A dipeptide formed from L-valine and L-phenylalanine residues.","C14H20N2O3",{"$nulls":3},"InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","GJNDXQBALKCYSZ-RYUDHWBXSA-N",{"$nulls":6},264.1473925,"ZINC01605725","InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)","GJNDXQBALKCYSZ-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1","GJNDXQBALKCYSZ-RYUDHWBXSA-N",0,1,0,6993119,"http://pubchem.ncbi.nlm.nih.gov/compound/6993119","chebi","ZINC01605725///AC1ODSZ0///CJ-25889///(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate",null,4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYSWCHMLFJLLBJ-ZLUOBGJFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0251236988683,"YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",151745,"CHEBI:73321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73321","A tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages.","C9H17N3O5",{"$nulls":3},"InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",{"$nulls":6},247.116820644,"L-Ala-L-Ala-L-Ser","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)","YYSWCHMLFJLLBJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",0,1,0,25191592,"http://pubchem.ncbi.nlm.nih.gov/compound/25191592","chebi","L-Ala-L-Ala-L-Ser///L-alanyl-L-alanyl-L-serine///A-A-S///CHEBI:73321",null,151745,"CHEBI:73321","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73321","A tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages.","C9H17N3O5",{"$nulls":3},"InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",{"$nulls":6},247.116820644,"L-Ala-L-Ala-L-Ser","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)","YYSWCHMLFJLLBJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1","YYSWCHMLFJLLBJ-ZLUOBGJFSA-N",0,1,0,25191592,"http://pubchem.ncbi.nlm.nih.gov/compound/25191592","chebi","L-Ala-L-Ala-L-Ser///L-alanyl-L-alanyl-L-serine///A-A-S///CHEBI:73321",null,12,"WT","WaterND",-995082997.46,244628651.505,-4.06772874453,0.00659270383425,"265.1483@6.37",0.108044455643,6.37]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEUNFRPZQUEIMI-CMPLNLGQSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0632839654638,"QEUNFRPZQUEIMI-CMPLNLGQSA-N",197459,null,null,"No description","C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)/t10-,12+/m0/s1","QEUNFRPZQUEIMI-CMPLNLGQSA-N",{"$nulls":6},247.120843404,"Untitled","InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)","QEUNFRPZQUEIMI-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)/t10-,12+/m0/s1","QEUNFRPZQUEIMI-CMPLNLGQSA-N",0,0,0,{"$nulls":5},197459,null,null,"No description","C14H17NO3",{"$nulls":3},"InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)/t10-,12+/m0/s1","QEUNFRPZQUEIMI-CMPLNLGQSA-N",{"$nulls":6},247.120843404,"Untitled","InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)","QEUNFRPZQUEIMI-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c1-10(11-6-3-2-4-7-11)14(17)18-12-8-5-9-15-13(12)16/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,15,16)/t10-,12+/m0/s1","QEUNFRPZQUEIMI-CMPLNLGQSA-N",0,0,0,{"$nulls":5},4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IRATWIMJQPGIRD-OYVNLZQHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",8.24213255521e-05,"IRATWIMJQPGIRD-OYVNLZQHSA-N",198124,null,null,"No description","C13H22O4",{"$nulls":3},"InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)/b11-9+/t10-/m1/s1","IRATWIMJQPGIRD-OYVNLZQHSA-N",{"$nulls":6},242.151809184,"Untitled","InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)","IRATWIMJQPGIRD-UHFFFAOYSA-N","InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)/b11-9+/t10-/m1/s1","IRATWIMJQPGIRD-OYVNLZQHSA-N",0,0,0,{"$nulls":5},198124,null,null,"No description","C13H22O4",{"$nulls":3},"InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)/b11-9+/t10-/m1/s1","IRATWIMJQPGIRD-OYVNLZQHSA-N",{"$nulls":6},242.151809184,"Untitled","InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)","IRATWIMJQPGIRD-UHFFFAOYSA-N","InChI=1S/C13H22O4/c1-4-6-7-8-9-11(12(14)15)10(3)13(16)17-5-2/h9-10H,4-8H2,1-3H3,(H,14,15)/b11-9+/t10-/m1/s1","IRATWIMJQPGIRD-OYVNLZQHSA-N",0,0,0,{"$nulls":5},4391,"WT","WaterND",-425783.791168,119634.785132,-3.55903001537,0.0119411286585,"265.1486@10.69",0.152240419885,10.69]
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0.00054857990946]",2.78290155858E-4,"ZVUPMFXOKKTVQT-UHFFFAOYSA-N",157454,"CHEBI:117188","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:117188",null,"C17H20N2OS3",{"$nulls":3},"InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N",{"$nulls":6},364.07377626,"3,3-dimethyl-1-{[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio}butan-2-one","InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N","InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N",0,1,0,2820916,"http://pubchem.ncbi.nlm.nih.gov/compound/2820916","chebi","3,3-dimethyl-1-{[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio}butan-2-one///ZINC01038456///AC1ME3BX///Maybridge4_002268///Oprea1_225406///MLS000860706///CHEMBL1575436///REGID_for_CID_2820916///HMS1527H02///HMS2782L05///ZINC1038456///KM05111///MCULE-8022291978///NCGC00176737-01///SMR000459490///BRD-K68237297-001-01-2///3,3-dimethyl-1-[(9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one",null,157454,"CHEBI:117188","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:117188",null,"C17H20N2OS3",{"$nulls":3},"InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N",{"$nulls":6},364.07377626,"3,3-dimethyl-1-{[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio}butan-2-one","InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N","InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3","ZVUPMFXOKKTVQT-UHFFFAOYSA-N",0,1,0,2820916,"http://pubchem.ncbi.nlm.nih.gov/compound/2820916","chebi","3,3-dimethyl-1-{[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio}butan-2-one///ZINC01038456///AC1ME3BX///Maybridge4_002268///Oprea1_225406///MLS000860706///CHEMBL1575436///REGID_for_CID_2820916///HMS1527H02///HMS2782L05///ZINC1038456///KM05111///MCULE-8022291978///NCGC00176737-01///SMR000459490///BRD-K68237297-001-01-2///3,3-dimethyl-1-[(9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one",null,2025,"WT","WaterND",-983304.218489,192122.610738,-5.11810772667,2.18227711136E-3,"365.0734@6.21",0.0528641632637,6.21]
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acid, (pyridin-3-yl)amide",null,4153,"CHEBI:116616","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116616",null,"C12H10N2O3S",{"$nulls":3},"InChI=1S/C12H10N2O3S/c15-12(14-8-2-1-3-13-6-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,6-7H,4-5H2,(H,14,15)","AOCJTXXSCQUWJK-UHFFFAOYSA-N",{"$nulls":6},262.04121318,"ST083890","InChI=1S/C12H10N2O3S/c15-12(14-8-2-1-3-13-6-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,6-7H,4-5H2,(H,14,15)","AOCJTXXSCQUWJK-UHFFFAOYSA-N","InChI=1S/C12H10N2O3S/c15-12(14-8-2-1-3-13-6-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,6-7H,4-5H2,(H,14,15)","AOCJTXXSCQUWJK-UHFFFAOYSA-N",0,1,0,709390,"http://pubchem.ncbi.nlm.nih.gov/compound/709390","chebi","ST083890///N-pyridin-3-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide///ZINC00098907///AC1LEB6R///MLS000085856///CHEMBL1399303///ZINC98907///AOCJTXXSCQUWJK-UHFFFAOYSA-N///HMS2343C16///STK770316///AKOS005617088///MCULE-9688474748///SMR000021185///A2927/0123168///2H,3H-thiopheno[3,4-e]1,4-dioxan-5-yl-N-(3-pyridyl)carboxamide///N-(pyridin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide///2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid, (pyridin-3-yl)amide",null,3262,"WT","WaterND",-487551.382455,151439.516232,-3.21944624882,0.0181498321134,"263.0677@2.42",0.184084227758,2.42]
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Used for treatment of renal colic, muscular pain and moderately severe migraine attacks.///A monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group.///A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks.","C13H11ClN2O2",{"$nulls":3},"InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N",{"$nulls":6},262.050905272,"CLONIXIN","InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N","InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N",0,1,0,28718,"http://pubchem.ncbi.nlm.nih.gov/compound/28718","chebi///wikidata///gnps","CLONIXIN///17737-65-4///Clonixic acid///Chlonixin///Clonixine///Sch 10304///Deltar///2-(3-Chloro-o-toluidino)nicotinic acid///Clonixinum///Clonixino///2-(3-Chloro-2-methylanilino)nicotinic acid///Nicotinic acid, 2-(3-chloro-o-toluidino)-///Clonixin [USAN:INN]///Clonixine [INN-French]///Clonixinum [INN-Latin]///Clonixino [INN-Spanish]///CBA 93626///UNII-V7DXN0M42R///NSC 335505///C13H11ClN2O2///Sch-10304///CHEBI:76200///2-(2'-Methyl-3'-chloro)anilinonicotinic acid///EINECS 241-730-1///NSC335505///BRN 0483212///NCGC00160384-01///2-(2-Methyl-3-chloroanilino)nicotinic acid///2-(3-Chloro-2-methyl-phenylamino)-nicotinic acid///2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid///2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid///2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-///3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-///SMR000768694///2-((3-Chloro-2-methylphenyl)amino)nicotinic acid///Clonixin (USAN/INN)///AC1L1FWY///DSSTox_CID_26121///DSSTox_RID_81357///V7DXN0M42R///DSSTox_GSID_46121///MLS001240214///MLS006010083///SCHEMBL121785///ZINC1195///CHEMBL1332971///CTK0H4617///CLOMYZFHNHFSIQ-UHFFFAOYSA-N///HMS2231D05///HMS3372P16///Tox21_111776///ANW-43704///CBA-93626///MFCD00864292///SBB067003///AKOS003188453///AC-1607///CS-O-10839///DB09218///KS-5237///MCULE-2179054835///NSC-335505///AK343413///AN-14776///ASN 04881975///BC681394///DR000778///HE319107///LS-96542///Q451///CAS-17737-65-4///KB-226418///C2619///FT-0658266///D03555///K-5439///5-22-13-00597 (Beilstein Handbook Reference)///A812252///I14-0464///2-(3-chloro-2-methylanilino)-3-pyridinecarboxylic acid///2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid///2-(3'-chloro-2'-methylanilino)-pyridine-3-carboxylic acid///3-Pyridinecarboxylicacid, 2-[(3-chloro-2-methylphenyl)amino]-///2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid///3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-}",null,16478,"CHEBI:76203///CHEBI:76201///CHEBI:76200","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76201///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76200","An organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks.///A monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group.///A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks.","C13H11ClN2O2",{"$nulls":3},"InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N",{"$nulls":6},262.050905272,"CLONIXIN","InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N","InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)","CLOMYZFHNHFSIQ-UHFFFAOYSA-N",0,1,0,28718,"http://pubchem.ncbi.nlm.nih.gov/compound/28718","chebi///wikidata///gnps","CLONIXIN///17737-65-4///Clonixic acid///Chlonixin///Clonixine///Sch 10304///Deltar///2-(3-Chloro-o-toluidino)nicotinic acid///Clonixinum///Clonixino///2-(3-Chloro-2-methylanilino)nicotinic acid///Nicotinic acid, 2-(3-chloro-o-toluidino)-///Clonixin [USAN:INN]///Clonixine [INN-French]///Clonixinum [INN-Latin]///Clonixino [INN-Spanish]///CBA 93626///UNII-V7DXN0M42R///NSC 335505///C13H11ClN2O2///Sch-10304///CHEBI:76200///2-(2'-Methyl-3'-chloro)anilinonicotinic acid///EINECS 241-730-1///NSC335505///BRN 0483212///NCGC00160384-01///2-(2-Methyl-3-chloroanilino)nicotinic acid///2-(3-Chloro-2-methyl-phenylamino)-nicotinic acid///2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid///2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid///2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-///3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-///SMR000768694///2-((3-Chloro-2-methylphenyl)amino)nicotinic acid///Clonixin (USAN/INN)///AC1L1FWY///DSSTox_CID_26121///DSSTox_RID_81357///V7DXN0M42R///DSSTox_GSID_46121///MLS001240214///MLS006010083///SCHEMBL121785///ZINC1195///CHEMBL1332971///CTK0H4617///CLOMYZFHNHFSIQ-UHFFFAOYSA-N///HMS2231D05///HMS3372P16///Tox21_111776///ANW-43704///CBA-93626///MFCD00864292///SBB067003///AKOS003188453///AC-1607///CS-O-10839///DB09218///KS-5237///MCULE-2179054835///NSC-335505///AK343413///AN-14776///ASN 04881975///BC681394///DR000778///HE319107///LS-96542///Q451///CAS-17737-65-4///KB-226418///C2619///FT-0658266///D03555///K-5439///5-22-13-00597 (Beilstein Handbook Reference)///A812252///I14-0464///2-(3-chloro-2-methylanilino)-3-pyridinecarboxylic acid///2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid///2-(3'-chloro-2'-methylanilino)-pyridine-3-carboxylic acid///3-Pyridinecarboxylicacid, 2-[(3-chloro-2-methylphenyl)amino]-///2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid///3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-}",null,3262,"WT","WaterND",-487551.382455,151439.516232,-3.21944624882,0.0181498321134,"263.0677@2.42",0.184084227758,2.42]
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(115.52066802978516, 5313.37890625), (122.06048583984375, 14500.2685546875), (123.04450988769531, 5813.67919921875), (124.15931701660156, 3045.814208984375), (125.06020355224609, 370731.5625), (126.06376647949219, 26180.9140625), (129.98153686523438, 47112.27734375), (138.05519104003906, 24995.87109375), (142.09834289550781, 3134.936279296875), (143.51553344726562, 3546.106689453125), (147.99197387695312, 18338.546875), (153.05502319335938, 293360.71875), (154.0587158203125, 23880.955078125), (157.97627258300781, 5281.56689453125), (162.0911865234375, 5822.12646484375), (164.03384399414062, 3851.5048828125), (165.04278564453125, 24128.322265625), (166.03584289550781, 7164.5224609375), (166.05023193359375, 120681.2890625), (167.05363464355469, 5237.07275390625), (175.98745727539062, 28859.67578125), (189.036865234375, 18164.806640625), (190.08627319335938, 13760.4033203125), (193.9976806640625, 10859.451171875), (194.01296997070312, 12692.6640625), (194.02919006347656, 21608.76953125), (194.04530334472656, 10784.4638671875), (201.03565979003906, 3455.84033203125), (203.03506469726562, 21579.46484375), (204.06596374511719, 15532.404296875), (208.02630615234375, 5972.966796875), (208.06059265136719, 5661.89111328125), (210.0423583984375, 11829.27734375), (212.02261352539062, 4479.72314453125), (212.03985595703125, 6279.27001953125), (216.52842712402344, 7461.0693359375), (217.03163146972656, 44648.23046875), (217.53504943847656, 6256.43359375), (219.04673767089844, 15454.869140625), (222.00759887695312, 11664.6298828125), (222.02642822265625, 10825.8408203125), (225.53239440917969, 3807.17041015625), (226.03779602050781, 4884.45263671875), (226.07325744628906, 4008.59765625), (231.02952575683594, 27038.193359375), (232.10755920410156, 7107.111328125), (232.541015625, 4423.47802734375), (233.04505920410156, 11960.8427734375), (238.03878784179688, 4121.02880859375), (240.0184326171875, 174132.21875), (241.02174377441406, 12713.1259765625), (252.01856994628906, 5179.4619140625), (258.02932739257812, 111871.234375), (259.0321044921875, 6271.21435546875), (262.1180419921875, 37104.2265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NTWBRPXHGAXREI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0030138562728,"NTWBRPXHGAXREI-UHFFFAOYSA-N",83862,{"$nulls":3},"C9H9Cl2N3O","HMDB60555","http://www.hmdb.ca/metabolites/HMDB60555",null,"InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N",{"$nulls":6},245.012267268,"4-Hydroxy Clonidine","InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N","InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N",0,1,0,92660,"http://pubchem.ncbi.nlm.nih.gov/compound/92660","hmdb","4-Hydroxy Clonidine///57101-48-1///3,5-dichloro-4-(4,5-dihydro-1h-imidazol-2-ylamino)phenol///3,5-DICHLORO-4-[(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)AMINO]PHENOL///4-Hydroxyclonidine///p-Hydroxyclonidine///para-Hydroxyclonidine///AC1L3OKD///AC1Q3L3M///CHEMBL3277535///SCHEMBL10414088///CTK5A6282///ZINC6091208///AR-1E9568///ST 666///HE052534///HE279024///HE279025///FT-0669475///3,5-Dichloro-4-[(4,5-dihydro-1H-imidazole-2-yl)amino]phenol///Phenol, 3,5-dichloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)-///Phenol,3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]-",null,83862,{"$nulls":3},"C9H9Cl2N3O","HMDB60555","http://www.hmdb.ca/metabolites/HMDB60555",null,"InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N",{"$nulls":6},245.012267268,"4-Hydroxy Clonidine","InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N","InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)","NTWBRPXHGAXREI-UHFFFAOYSA-N",0,1,0,92660,"http://pubchem.ncbi.nlm.nih.gov/compound/92660","hmdb","4-Hydroxy Clonidine///57101-48-1///3,5-dichloro-4-(4,5-dihydro-1h-imidazol-2-ylamino)phenol///3,5-DICHLORO-4-[(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)AMINO]PHENOL///4-Hydroxyclonidine///p-Hydroxyclonidine///para-Hydroxyclonidine///AC1L3OKD///AC1Q3L3M///CHEMBL3277535///SCHEMBL10414088///CTK5A6282///ZINC6091208///AR-1E9568///ST 666///HE052534///HE279024///HE279025///FT-0669475///3,5-Dichloro-4-[(4,5-dihydro-1H-imidazole-2-yl)amino]phenol///Phenol, 3,5-dichloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)-///Phenol,3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]-",null,4680,"WT","WaterND",-292883.668367,72532.0722182,-4.03798842925,0.0068182419911,"263.0676@2.27",0.109844096575,2.27]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.750114440917969, 2521.95703125), (54.100723266601562, 2618.0703125), (56.965854644775391, 22525.078125), (59.061305999755859, 5575.09033203125), (65.039405822753906, 15414.697265625), (70.066047668457031, 3201.60595703125), (71.06134033203125, 42254.828125), (82.041923522949219, 3639.462646484375), (83.976570129394531, 6232.3779296875), (84.960472106933594, 54100.953125), (86.097084045410156, 4507.87255859375), (87.523078918457031, 3618.327880859375), (93.034072875976562, 6107.59521484375), (95.049583435058594, 6078.52197265625), (95.112815856933594, 2915.862548828125), (97.800582885742188, 2987.6103515625), (99.055793762207031, 5868.4755859375), (109.31147003173828, 3021.017333984375), (110.03690338134766, 40298.8203125), (110.06089019775391, 5237.7890625), (111.04463958740234, 21358.796875), (111.97118377685547, 31247.25390625), (115.52066802978516, 5313.37890625), (122.06048583984375, 14500.2685546875), (123.04450988769531, 5813.67919921875), (124.15931701660156, 3045.814208984375), (125.06020355224609, 370731.5625), (126.06376647949219, 26180.9140625), (129.98153686523438, 47112.27734375), (138.05519104003906, 24995.87109375), (142.09834289550781, 3134.936279296875), (143.51553344726562, 3546.106689453125), (147.99197387695312, 18338.546875), (153.05502319335938, 293360.71875), (154.0587158203125, 23880.955078125), (157.97627258300781, 5281.56689453125), (162.0911865234375, 5822.12646484375), (164.03384399414062, 3851.5048828125), (165.04278564453125, 24128.322265625), (166.03584289550781, 7164.5224609375), (166.05023193359375, 120681.2890625), (167.05363464355469, 5237.07275390625), (175.98745727539062, 28859.67578125), (189.036865234375, 18164.806640625), (190.08627319335938, 13760.4033203125), (193.9976806640625, 10859.451171875), (194.01296997070312, 12692.6640625), (194.02919006347656, 21608.76953125), (194.04530334472656, 10784.4638671875), (201.03565979003906, 3455.84033203125), (203.03506469726562, 21579.46484375), (204.06596374511719, 15532.404296875), (208.02630615234375, 5972.966796875), (208.06059265136719, 5661.89111328125), (210.0423583984375, 11829.27734375), (212.02261352539062, 4479.72314453125), (212.03985595703125, 6279.27001953125), (216.52842712402344, 7461.0693359375), (217.03163146972656, 44648.23046875), (217.53504943847656, 6256.43359375), (219.04673767089844, 15454.869140625), (222.00759887695312, 11664.6298828125), (222.02642822265625, 10825.8408203125), (225.53239440917969, 3807.17041015625), (226.03779602050781, 4884.45263671875), (226.07325744628906, 4008.59765625), (231.02952575683594, 27038.193359375), (232.10755920410156, 7107.111328125), (232.541015625, 4423.47802734375), (233.04505920410156, 11960.8427734375), (238.03878784179688, 4121.02880859375), (240.0184326171875, 174132.21875), (241.02174377441406, 12713.1259765625), (252.01856994628906, 5179.4619140625), (258.02932739257812, 111871.234375), (259.0321044921875, 6271.21435546875), (262.1180419921875, 37104.2265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QJYRAJSESKVEAE-SCZZXKLOSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00797998355761,"QJYRAJSESKVEAE-SCZZXKLOSA-N",100658,"CHEBI:57272///CHEBI:1277","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57272///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1277","Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.///The (1S,6R)-stereoisomer of 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.","C11H12O6",{"$nulls":3},"InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1","QJYRAJSESKVEAE-SCZZXKLOSA-N",{"$nulls":5},"SUCCINYL-OH-CYCLOHEXADIENE-COOH",240.063388104,"(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)","QJYRAJSESKVEAE-UHFFFAOYSA-N","InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1","QJYRAJSESKVEAE-SCZZXKLOSA-N",0,1,0,5460447,"http://pubchem.ncbi.nlm.nih.gov/compound/5460447","chebi///metacyc","(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid///AC1NUT8H///CHEBI:1277///(1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,6R)-6-hydroxy-2-(4-hydroxy-4-oxobutanoyl)cyclohexa-2,4-diene-1-carboxylic acid",null,100658,"CHEBI:57272///CHEBI:1277","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57272///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1277","Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.///The (1S,6R)-stereoisomer of 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.","C11H12O6",{"$nulls":3},"InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1","QJYRAJSESKVEAE-SCZZXKLOSA-N",{"$nulls":5},"SUCCINYL-OH-CYCLOHEXADIENE-COOH",240.063388104,"(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid","InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)","QJYRAJSESKVEAE-UHFFFAOYSA-N","InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1","QJYRAJSESKVEAE-SCZZXKLOSA-N",0,1,0,5460447,"http://pubchem.ncbi.nlm.nih.gov/compound/5460447","chebi///metacyc","(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid///AC1NUT8H///CHEBI:1277///(1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid///(1S,6R)-6-hydroxy-2-(4-hydroxy-4-oxobutanoyl)cyclohexa-2,4-diene-1-carboxylic acid",null,3262,"WT","WaterND",-487551.382455,151439.516232,-3.21944624882,0.0181498321134,"263.0677@2.42",0.184084227758,2.42]
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description","C11H12O6",{"$nulls":3},"InChI=1S/C11H12O6/c1-4-8(12)5-3-17-11(15)6(5)7(10(13)14)9(4)16-2/h11-12,15H,3H2,1-2H3,(H,13,14)","FGEBVTQLTMXOOJ-UHFFFAOYSA-N",{"$nulls":6},240.063388104,"Untitled","InChI=1S/C11H12O6/c1-4-8(12)5-3-17-11(15)6(5)7(10(13)14)9(4)16-2/h11-12,15H,3H2,1-2H3,(H,13,14)","FGEBVTQLTMXOOJ-UHFFFAOYSA-N","InChI=1S/C11H12O6/c1-4-8(12)5-3-17-11(15)6(5)7(10(13)14)9(4)16-2/h11-12,15H,3H2,1-2H3,(H,13,14)","FGEBVTQLTMXOOJ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},3262,"WT","WaterND",-487551.382455,151439.516232,-3.21944624882,0.0181498321134,"263.0677@2.42",0.184084227758,2.42]
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(194.04530334472656, 10784.4638671875), (201.03565979003906, 3455.84033203125), (203.03506469726562, 21579.46484375), (204.06596374511719, 15532.404296875), (208.02630615234375, 5972.966796875), (208.06059265136719, 5661.89111328125), (210.0423583984375, 11829.27734375), (212.02261352539062, 4479.72314453125), (212.03985595703125, 6279.27001953125), (216.52842712402344, 7461.0693359375), (217.03163146972656, 44648.23046875), (217.53504943847656, 6256.43359375), (219.04673767089844, 15454.869140625), (222.00759887695312, 11664.6298828125), (222.02642822265625, 10825.8408203125), (225.53239440917969, 3807.17041015625), (226.03779602050781, 4884.45263671875), (226.07325744628906, 4008.59765625), (231.02952575683594, 27038.193359375), (232.10755920410156, 7107.111328125), (232.541015625, 4423.47802734375), (233.04505920410156, 11960.8427734375), (238.03878784179688, 4121.02880859375), (240.0184326171875, 174132.21875), (241.02174377441406, 12713.1259765625), (252.01856994628906, 5179.4619140625), (258.02932739257812, 111871.234375), (259.0321044921875, 6271.21435546875), (262.1180419921875, 37104.2265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OWZPCEFYPSAJFR-ZCFIWIBFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00943515875696,"OWZPCEFYPSAJFR-ZCFIWIBFSA-N",90969,"CHEBI:83633","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83633","The (R)-enantiomer of 2-(butan-2-yl)-4,6-dinitrophenol.","C10H12N2O5",{"$nulls":3},"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1","OWZPCEFYPSAJFR-ZCFIWIBFSA-N",{"$nulls":6},240.074621484,"2-[(2R)-butan-2-yl]-4,6-dinitrophenol","InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3","OWZPCEFYPSAJFR-UHFFFAOYSA-N","InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1","OWZPCEFYPSAJFR-ZCFIWIBFSA-N",0,1,0,688400,"http://pubchem.ncbi.nlm.nih.gov/compound/688400","chebi","2-[(2R)-butan-2-yl]-4,6-dinitrophenol///AC1LEM02///CHEBI:83633///ZINC13828017///(?)-2-[(R)-sec-Butyl]-4,6-dinitrophenol///UNII-YD44ZEM22M component OWZPCEFYPSAJFR-ZCFIWIBFSA-N",null,90969,"CHEBI:83633","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83633","The (R)-enantiomer of 2-(butan-2-yl)-4,6-dinitrophenol.","C10H12N2O5",{"$nulls":3},"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1","OWZPCEFYPSAJFR-ZCFIWIBFSA-N",{"$nulls":6},240.074621484,"2-[(2R)-butan-2-yl]-4,6-dinitrophenol","InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3","OWZPCEFYPSAJFR-UHFFFAOYSA-N","InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1","OWZPCEFYPSAJFR-ZCFIWIBFSA-N",0,1,0,688400,"http://pubchem.ncbi.nlm.nih.gov/compound/688400","chebi","2-[(2R)-butan-2-yl]-4,6-dinitrophenol///AC1LEM02///CHEBI:83633///ZINC13828017///(?)-2-[(R)-sec-Butyl]-4,6-dinitrophenol///UNII-YD44ZEM22M component OWZPCEFYPSAJFR-ZCFIWIBFSA-N",null,4680,"WT","WaterND",-292883.668367,72532.0722182,-4.03798842925,0.0068182419911,"263.0676@2.27",0.109844096575,2.27]
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[237,2.3388486,4300664,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.262008666992188, 3062.156982421875), (55.018932342529297, 29186.263671875), (55.935504913330078, 40736.078125), (59.061466217041016, 320835.78125), (67.829170227050781, 2730.68017578125), (70.004096984863281, 2201.613525390625), (71.061592102050781, 3982.408447265625), (76.228935241699219, 2565.670166015625), (91.054916381835938, 3490.89306640625), (98.048324584960938, 2730.301025390625), (119.04991149902344, 24744.1640625), (120.08130645751953, 10003.8037109375), (133.06576538085938, 2508.48876953125), (138.21023559570312, 2429.11962890625), (139.05122375488281, 3579.683837890625), (147.04470825195312, 87201.4453125), (148.04841613769531, 5251.42626953125), (149.06011962890625, 11789.912109375), (150.05641174316406, 2814.22607421875), (151.03953552246094, 219677.03125), (152.04356384277344, 2718.683837890625), (166.08575439453125, 3290.18310546875), (167.07101440429688, 31739.1328125), (176.97213745117188, 2534.373779296875), (177.06004333496094, 4232.2197265625), (178.07418823242188, 12761.470703125), (179.07089233398438, 1124532.375), (180.07431030273438, 51412.71484375), (183.91291809082031, 52513.64453125), (185.92822265625, 5516.60595703125), (196.0609130859375, 14015.3564453125), (201.92341613769531, 36693.3671875), (203.939208984375, 23914.087890625), (205.59004211425781, 3769.254638671875), (213.92340087890625, 204781.125), (214.92431640625, 21952.00390625), (219.93525695800781, 11290.5791015625), (220.09762573242188, 63570.62109375), (231.93397521972656, 31959.3671875), (232.93377685546875, 9804.9111328125), (236.17337036132812, 11493.1982421875), (236.93986511230469, 26790.185546875), (237.08572387695312, 12872.451171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CHVSHKYLCMVWML-ARQDATDDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0188943552822,"CHVSHKYLCMVWML-ARQDATDDSA-N",192369,null,null,"No description","C13H16O4",{"$nulls":3},"InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3/b4-3+,6-5+,8-7+","CHVSHKYLCMVWML-ARQDATDDSA-N",{"$nulls":6},236.104858992,"Untitled","InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3","CHVSHKYLCMVWML-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3/b4-3+,6-5+,8-7+","CHVSHKYLCMVWML-ARQDATDDSA-N",0,0,0,{"$nulls":5},192369,null,null,"No description","C13H16O4",{"$nulls":3},"InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3/b4-3+,6-5+,8-7+","CHVSHKYLCMVWML-ARQDATDDSA-N",{"$nulls":6},236.104858992,"Untitled","InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3","CHVSHKYLCMVWML-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3/b4-3+,6-5+,8-7+","CHVSHKYLCMVWML-ARQDATDDSA-N",0,0,0,{"$nulls":5},4658,"WT","WaterND",-863169.669647,211783.697179,-4.07571348099,0.00653358075808,"237.1170@5.39",0.107539717969,5.39]
[237,2.3388486,4300664,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.262008666992188, 3062.156982421875), (55.018932342529297, 29186.263671875), (55.935504913330078, 40736.078125), (59.061466217041016, 320835.78125), (67.829170227050781, 2730.68017578125), (70.004096984863281, 2201.613525390625), (71.061592102050781, 3982.408447265625), (76.228935241699219, 2565.670166015625), (91.054916381835938, 3490.89306640625), (98.048324584960938, 2730.301025390625), (119.04991149902344, 24744.1640625), (120.08130645751953, 10003.8037109375), (133.06576538085938, 2508.48876953125), (138.21023559570312, 2429.11962890625), (139.05122375488281, 3579.683837890625), (147.04470825195312, 87201.4453125), (148.04841613769531, 5251.42626953125), (149.06011962890625, 11789.912109375), (150.05641174316406, 2814.22607421875), (151.03953552246094, 219677.03125), (152.04356384277344, 2718.683837890625), (166.08575439453125, 3290.18310546875), (167.07101440429688, 31739.1328125), (176.97213745117188, 2534.373779296875), (177.06004333496094, 4232.2197265625), (178.07418823242188, 12761.470703125), (179.07089233398438, 1124532.375), (180.07431030273438, 51412.71484375), (183.91291809082031, 52513.64453125), (185.92822265625, 5516.60595703125), (196.0609130859375, 14015.3564453125), (201.92341613769531, 36693.3671875), (203.939208984375, 23914.087890625), (205.59004211425781, 3769.254638671875), (213.92340087890625, 204781.125), (214.92431640625, 21952.00390625), (219.93525695800781, 11290.5791015625), (220.09762573242188, 63570.62109375), (231.93397521972656, 31959.3671875), (232.93377685546875, 9804.9111328125), (236.17337036132812, 11493.1982421875), (236.93986511230469, 26790.185546875), (237.08572387695312, 12872.451171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OMNVYXHOSHNURL-WPRPVWTQSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00289773381534,"OMNVYXHOSHNURL-WPRPVWTQSA-N",88346,"CHEBI:73807","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73807","A dipeptide formed from L-alanyl and L-phenylalanine residues.","C12H16N2O3",{"$nulls":3},"InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1","OMNVYXHOSHNURL-WPRPVWTQSA-N",{"$nulls":6},236.116092372,"3061-90-3","InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)","OMNVYXHOSHNURL-UHFFFAOYSA-N","InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1","OMNVYXHOSHNURL-WPRPVWTQSA-N",0,1,0,96814,"http://pubchem.ncbi.nlm.nih.gov/compound/96814","chebi","3061-90-3///L-Alanyl-L-phenylalanine///Ala-phe///(S)-2-((S)-2-Aminopropanamido)-3-phenylpropanoic acid///H-Ala-Phe-OH///Alanylphenylalanine///CHEMBL57338///CHEBI:73807///Ala-Phe-OH///L-Ala-L-Phe///Phenylalanine, alanyl-///AC1Q5QOB///2-(2-Amino-propionylamino)-3-phenyl-propionic acid///L-Phenylalanine,L-alanyl-///AC1L3XA3///SCHEMBL893240///CTK0I2079///OMNVYXHOSHNURL-WPRPVWTQSA-N///ZINC1575524///3227AB///AR-1J2961///BDBM50188503///CH-426///NSC 89630///AKOS010420856///L-Phenylalanine, N-L-alanyl- (9CI)///VC31009///AJ-27269///AK111163///DB-047816///FT-0634630///ST24035833///K-7320///2-(2-Amino-propionylamino)-3-phenyl-propionic acid anion///(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid///(S)-2-((S)-2-Amino-propionylamino)-3-phenyl-propionic acid",null,88346,"CHEBI:73807","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73807","A dipeptide formed from L-alanyl and L-phenylalanine residues.","C12H16N2O3",{"$nulls":3},"InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1","OMNVYXHOSHNURL-WPRPVWTQSA-N",{"$nulls":6},236.116092372,"3061-90-3","InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)","OMNVYXHOSHNURL-UHFFFAOYSA-N","InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1","OMNVYXHOSHNURL-WPRPVWTQSA-N",0,1,0,96814,"http://pubchem.ncbi.nlm.nih.gov/compound/96814","chebi","3061-90-3///L-Alanyl-L-phenylalanine///Ala-phe///(S)-2-((S)-2-Aminopropanamido)-3-phenylpropanoic acid///H-Ala-Phe-OH///Alanylphenylalanine///CHEMBL57338///CHEBI:73807///Ala-Phe-OH///L-Ala-L-Phe///Phenylalanine, alanyl-///AC1Q5QOB///2-(2-Amino-propionylamino)-3-phenyl-propionic acid///L-Phenylalanine,L-alanyl-///AC1L3XA3///SCHEMBL893240///CTK0I2079///OMNVYXHOSHNURL-WPRPVWTQSA-N///ZINC1575524///3227AB///AR-1J2961///BDBM50188503///CH-426///NSC 89630///AKOS010420856///L-Phenylalanine, N-L-alanyl- (9CI)///VC31009///AJ-27269///AK111163///DB-047816///FT-0634630///ST24035833///K-7320///2-(2-Amino-propionylamino)-3-phenyl-propionic acid anion///(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid///(S)-2-((S)-2-Amino-propionylamino)-3-phenyl-propionic acid",null,4658,"WT","WaterND",-863169.669647,211783.697179,-4.07571348099,0.00653358075808,"237.1170@5.39",0.107539717969,5.39]
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0.00054857990946]",0.000781694738645,"UTBFNNHTUDUZKF-UHFFFAOYSA-N",124027,"CHEBI:107280","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107280",null,"C14H19ClN2O",{"$nulls":3},"InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N",{"$nulls":6},266.118590908,"N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide","InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N","InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N",0,1,0,2229170,"http://pubchem.ncbi.nlm.nih.gov/compound/2229170","chebi","N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide///F3057-0012///MLS000676071///CHEMBL1873324///HMS2723M23///AC1M3026///ZINC2876815///AKOS000408604///MCULE-1126317221///SMR000296208///ST50180036///N-(3-chlorophenyl)-2-(4-methylpiperidyl)acetamide///N-(3-chlorophenyl)-2-(4-methyl-1-piperidinyl)acetamide",null,124027,"CHEBI:107280","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107280",null,"C14H19ClN2O",{"$nulls":3},"InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N",{"$nulls":6},266.118590908,"N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide","InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N","InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)","UTBFNNHTUDUZKF-UHFFFAOYSA-N",0,1,0,2229170,"http://pubchem.ncbi.nlm.nih.gov/compound/2229170","chebi","N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide///F3057-0012///MLS000676071///CHEMBL1873324///HMS2723M23///AC1M3026///ZINC2876815///AKOS000408604///MCULE-1126317221///SMR000296208///ST50180036///N-(3-chlorophenyl)-2-(4-methylpiperidyl)acetamide///N-(3-chlorophenyl)-2-(4-methyl-1-piperidinyl)acetamide",null,289,"WT","WaterND",-42654688.6111,10284702.6219,-4.14739153665,0.00602862359498,"267.1438@6.37",0.102486601115,6.37]
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[FHFI]///3-Phenylpropyl cinnamate, (E)-///LYRAHIUDQRJGGZ-BUHFOSPRSA-N///Cinnamic acid 3-phenylpropyl ester///ZINC1851016///AKOS001483279///3-Phenylacrylic acid 3-phenylpropyl ester///AJ-32082///AK112233///LP059353///3-phenylpropyl (E)-3-phenylprop-2-enoate///FT-0631706///AB01330388-02///290311-72-7",null,72006,{"$nulls":3},"C18H18O2","HMDB36387","http://www.hmdb.ca/metabolites/HMDB36387",null,"InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+","LYRAHIUDQRJGGZ-BUHFOSPRSA-N",{"$nulls":6},266.130679816,"3-Phenylpropyl cinnamate","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2","LYRAHIUDQRJGGZ-UHFFFAOYSA-N","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+","LYRAHIUDQRJGGZ-BUHFOSPRSA-N",0,1,0,5320530,"http://pubchem.ncbi.nlm.nih.gov/compound/5320530","hmdb","3-Phenylpropyl 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2,5-dimethoxy-4-(trifluoromethyl)-///SCHEMBL14655561///BDBM50038369///ZINC13739909///AKOS022182192///AJ-64353///AK-67860///OR148894///4-Trifluoromethyl-2,5-dimethoxybenzeneethanamine///2,5-Dimethoxy-4-(trifluoromethyl)-benzeneethanamine///2-(2,5-dimethoxy-4-(trifluoromethyl)phenyl)ethanamine///2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-ethylamine",null,72032,{"$nulls":3},"C11H14F3NO2",{"$nulls":3},"InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3","LYXGNMLWYONZID-UHFFFAOYSA-N",{"$nulls":6},249.097663348,"159277-08-4","InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3","LYXGNMLWYONZID-UHFFFAOYSA-N","InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3","LYXGNMLWYONZID-UHFFFAOYSA-N",0,1,0,10399795,"http://pubchem.ncbi.nlm.nih.gov/compound/10399795","wikidata","159277-08-4///2C-TFM///UNII-16O4G6IKYL///16O4G6IKYL///CHEMBL136354///2,5-DIMETHOXY-4-(TRIFLUOROMETHYL)PHENETHYLAMINE///Benzeneethanamine, 2,5-dimethoxy-4-(trifluoromethyl)-///SCHEMBL14655561///BDBM50038369///ZINC13739909///AKOS022182192///AJ-64353///AK-67860///OR148894///4-Trifluoromethyl-2,5-dimethoxybenzeneethanamine///2,5-Dimethoxy-4-(trifluoromethyl)-benzeneethanamine///2-(2,5-dimethoxy-4-(trifluoromethyl)phenyl)ethanamine///2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-ethylamine",null,289,"WT","WaterND",-42654688.6111,10284702.6219,-4.14739153665,0.00602862359498,"267.1438@6.37",0.102486601115,6.37]
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[267,2.3614842,47273656,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018959045410156, 499666.0625), (55.026569366455078, 26358.931640625), (56.513534545898438, 24908.4453125), (59.061470031738281, 2964473.0), (59.603645324707031, 22480.380859375), (61.901802062988281, 24376.54296875), (69.680076599121094, 30105.8125), (74.221710205078125, 28236.869140625), (119.05011749267578, 37811.49609375), (123.94683074951172, 28957.6171875), (147.04458618164062, 1362390.625), (148.04814147949219, 432876.03125), (149.05987548828125, 138110.46875), (155.07147216796875, 52285.96484375), (155.11854553222656, 35241.3984375), (162.05160522460938, 42235.0625), (177.05532836914062, 923430.1875), (178.05943298339844, 28742.150390625), (179.07101440429688, 41695.05078125), (181.05014038085938, 2666093.25), (181.08529663085938, 70034.9375), (182.05393981933594, 120716.5078125), (197.08186340332031, 185783.859375), (204.10267639160156, 3355660.75), (205.1060791015625, 1507328.0), (205.12544250488281, 41381.9453125), (209.08160400390625, 9905769.0), (210.08476257324219, 576444.6875), (233.11602783203125, 64902.8984375), (250.10838317871094, 575705.25), (252.87167358398438, 31916.12109375), (265.08660888671875, 50853.453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NYQBYASWHVRESG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00402405713841,"NYQBYASWHVRESG-UHFFFAOYSA-N",84995,{"$nulls":3},"C13H18N2O4","HMDB29005","http://www.hmdb.ca/metabolites/HMDB29005",null,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N",{"$nulls":6},266.126657056,"Phe-Thr","InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N","InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N",0,1,0,18218233,"http://pubchem.ncbi.nlm.nih.gov/compound/18218233","hmdb","Phe-Thr///phenylalanylthreonine///SCHEMBL8525810///NYQBYASWHVRESG-UHFFFAOYSA-N///AKOS010402630",null,84995,{"$nulls":3},"C13H18N2O4","HMDB29005","http://www.hmdb.ca/metabolites/HMDB29005",null,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N",{"$nulls":6},266.126657056,"Phe-Thr","InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N","InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)","NYQBYASWHVRESG-UHFFFAOYSA-N",0,1,0,18218233,"http://pubchem.ncbi.nlm.nih.gov/compound/18218233","hmdb","Phe-Thr///phenylalanylthreonine///SCHEMBL8525810///NYQBYASWHVRESG-UHFFFAOYSA-N///AKOS010402630",null,238,"WT","WaterND",-9424434.595,2249385.67997,-4.18978153855,0.00575064858996,"267.1528@6.25",0.0992416406813,6.25]
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[267,2.3614842,47273656,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018959045410156, 499666.0625), (55.026569366455078, 26358.931640625), (56.513534545898438, 24908.4453125), (59.061470031738281, 2964473.0), (59.603645324707031, 22480.380859375), (61.901802062988281, 24376.54296875), (69.680076599121094, 30105.8125), (74.221710205078125, 28236.869140625), (119.05011749267578, 37811.49609375), (123.94683074951172, 28957.6171875), (147.04458618164062, 1362390.625), (148.04814147949219, 432876.03125), (149.05987548828125, 138110.46875), (155.07147216796875, 52285.96484375), (155.11854553222656, 35241.3984375), (162.05160522460938, 42235.0625), (177.05532836914062, 923430.1875), (178.05943298339844, 28742.150390625), (179.07101440429688, 41695.05078125), (181.05014038085938, 2666093.25), (181.08529663085938, 70034.9375), (182.05393981933594, 120716.5078125), (197.08186340332031, 185783.859375), (204.10267639160156, 3355660.75), (205.1060791015625, 1507328.0), (205.12544250488281, 41381.9453125), (209.08160400390625, 9905769.0), (210.08476257324219, 576444.6875), (233.11602783203125, 64902.8984375), (250.10838317871094, 575705.25), (252.87167358398438, 31916.12109375), (265.08660888671875, 50853.453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VVKZAZVVUAFFGF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000983615190751,"VVKZAZVVUAFFGF-UHFFFAOYSA-N",131011,"CHEBI:65411","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65411","A lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme.","C18H18O2",{"$nulls":3},"InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N",{"$nulls":6},266.130679816,"Anolignan B","InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N","InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N",0,1,0,72388,"http://pubchem.ncbi.nlm.nih.gov/compound/72388","chebi","Anolignan B///2,3-Bis(4-hydroxybenzyl)-1,3-butadiene///2,3-Bis-(4-hydroxybenzyl)-1,3-butadiene///CHEBI:65411///NSC665938///158081-98-2///4,4'-(2,3-bis(methylene)-1,4-butanediyl)bisphenol///4-[3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl]phenol///AC1L2HZD///AC1Q7A7C///CHEMBL456870///CTK4C9582///ZINC1641882///AR-1D2264///ZINC01641882///NSC 665938///NSC-665938///NP-008593///Phenol,4,4'-[2,3-bis(methylene)-1,4-butanediyl]bis-///Phenol, 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bis-///4-[3-[(4-hydroxyphenyl)methyl]-2-methylene-but-3-enyl]phenol///4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol",null,131011,"CHEBI:65411","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65411","A lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme.","C18H18O2",{"$nulls":3},"InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N",{"$nulls":6},266.130679816,"Anolignan B","InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N","InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2","VVKZAZVVUAFFGF-UHFFFAOYSA-N",0,1,0,72388,"http://pubchem.ncbi.nlm.nih.gov/compound/72388","chebi","Anolignan B///2,3-Bis(4-hydroxybenzyl)-1,3-butadiene///2,3-Bis-(4-hydroxybenzyl)-1,3-butadiene///CHEBI:65411///NSC665938///158081-98-2///4,4'-(2,3-bis(methylene)-1,4-butanediyl)bisphenol///4-[3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl]phenol///AC1L2HZD///AC1Q7A7C///CHEMBL456870///CTK4C9582///ZINC1641882///AR-1D2264///ZINC01641882///NSC 665938///NSC-665938///NP-008593///Phenol,4,4'-[2,3-bis(methylene)-1,4-butanediyl]bis-///Phenol, 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bis-///4-[3-[(4-hydroxyphenyl)methyl]-2-methylene-but-3-enyl]phenol///4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol",null,1889,"WT","WaterND",-8513060.73467,1979546.52747,-4.30051055459,0.00508995093557,"267.1529@6.38",0.0917318689179,6.38]
[267,2.3614842,47273656,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018959045410156, 499666.0625), (55.026569366455078, 26358.931640625), (56.513534545898438, 24908.4453125), (59.061470031738281, 2964473.0), (59.603645324707031, 22480.380859375), (61.901802062988281, 24376.54296875), (69.680076599121094, 30105.8125), (74.221710205078125, 28236.869140625), (119.05011749267578, 37811.49609375), (123.94683074951172, 28957.6171875), (147.04458618164062, 1362390.625), (148.04814147949219, 432876.03125), (149.05987548828125, 138110.46875), (155.07147216796875, 52285.96484375), (155.11854553222656, 35241.3984375), (162.05160522460938, 42235.0625), (177.05532836914062, 923430.1875), (178.05943298339844, 28742.150390625), (179.07101440429688, 41695.05078125), (181.05014038085938, 2666093.25), (181.08529663085938, 70034.9375), (182.05393981933594, 120716.5078125), (197.08186340332031, 185783.859375), (204.10267639160156, 3355660.75), (205.1060791015625, 1507328.0), (205.12544250488281, 41381.9453125), (209.08160400390625, 9905769.0), (210.08476257324219, 576444.6875), (233.11602783203125, 64902.8984375), (250.10838317871094, 575705.25), (252.87167358398438, 31916.12109375), (265.08660888671875, 50853.453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SYPODLJMXGVBQI-KPKJPENVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000596074868791,"SYPODLJMXGVBQI-KPKJPENVSA-N",182218,null,null,"No description","C18H18O2",{"$nulls":3},"InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2/b12-7+","SYPODLJMXGVBQI-KPKJPENVSA-N",{"$nulls":6},266.130679816,"Untitled","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2","SYPODLJMXGVBQI-UHFFFAOYSA-N","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2/b12-7+","SYPODLJMXGVBQI-KPKJPENVSA-N",0,0,0,{"$nulls":5},182218,null,null,"No description","C18H18O2",{"$nulls":3},"InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2/b12-7+","SYPODLJMXGVBQI-KPKJPENVSA-N",{"$nulls":6},266.130679816,"Untitled","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2","SYPODLJMXGVBQI-UHFFFAOYSA-N","InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2/b12-7+","SYPODLJMXGVBQI-KPKJPENVSA-N",0,0,0,{"$nulls":5},1889,"WT","WaterND",-8513060.73467,1979546.52747,-4.30051055459,0.00508995093557,"267.1529@6.38",0.0917318689179,6.38]
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[395,4.4745477,1929233.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061275482177734, 23786.134765625), (74.760589599609375, 2686.08837890625), (78.023200988769531, 2339.29638671875), (93.226272583007812, 2213.038818359375), (97.082000732421875, 2881.790771484375), (131.04916381835938, 3443.75341796875), (132.93017578125, 2411.001953125), (133.311767578125, 2290.850830078125), (147.04417419433594, 15482.455078125), (155.58328247070312, 2373.992431640625), (177.05642700195312, 2716.92578125), (190.39393615722656, 2673.18359375), (231.06163024902344, 7575.24853515625), (239.02133178710938, 2861.73291015625), (264.30715942382812, 2191.31396484375), (370.1092529296875, 4779.796875), (370.60784912109375, 3296.47607421875), (388.12826538085938, 2658.5791015625), (394.34701538085938, 5500.72705078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FHYQIQMSODIFCP-WARYXCEBSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00150765941533,"FHYQIQMSODIFCP-WARYXCEBSA-N",28781,{"$nulls":3},"C20H20O7",{"$nulls":3},"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1","FHYQIQMSODIFCP-WARYXCEBSA-N",{"$nulls":5},"CPD-17077",372.12090298,"spicatolignan B","InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)","FHYQIQMSODIFCP-UHFFFAOYSA-N","InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1","FHYQIQMSODIFCP-WARYXCEBSA-N",0,1,0,38356815,"http://pubchem.ncbi.nlm.nih.gov/compound/38356815","metacyc","spicatolignan B///(-)-DCA C///CHEBI:132245///ZINC31163562///(2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid///(E)-2beta-(3-Methoxy-4-hydroxyphenyl)-3alpha-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-propenoic acid",null,28781,{"$nulls":3},"C20H20O7",{"$nulls":3},"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1","FHYQIQMSODIFCP-WARYXCEBSA-N",{"$nulls":5},"CPD-17077",372.12090298,"spicatolignan B","InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)","FHYQIQMSODIFCP-UHFFFAOYSA-N","InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1","FHYQIQMSODIFCP-WARYXCEBSA-N",0,1,0,38356815,"http://pubchem.ncbi.nlm.nih.gov/compound/38356815","metacyc","spicatolignan B///(-)-DCA C///CHEBI:132245///ZINC31163562///(2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid///(E)-2beta-(3-Methoxy-4-hydroxyphenyl)-3alpha-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-propenoic acid",null,1801,"WT","WaterND",-745493.58062,220368.231597,-3.3829448792,0.0148038960586,"395.1063@6.31",0.171368059186,6.31]
[395,4.4745477,1929233.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061275482177734, 23786.134765625), (74.760589599609375, 2686.08837890625), (78.023200988769531, 2339.29638671875), (93.226272583007812, 2213.038818359375), (97.082000732421875, 2881.790771484375), (131.04916381835938, 3443.75341796875), (132.93017578125, 2411.001953125), (133.311767578125, 2290.850830078125), (147.04417419433594, 15482.455078125), (155.58328247070312, 2373.992431640625), (177.05642700195312, 2716.92578125), (190.39393615722656, 2673.18359375), (231.06163024902344, 7575.24853515625), (239.02133178710938, 2861.73291015625), (264.30715942382812, 2191.31396484375), (370.1092529296875, 4779.796875), (370.60784912109375, 3296.47607421875), (388.12826538085938, 2658.5791015625), (394.34701538085938, 5500.72705078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OJVGWDJIYBTWDS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000364222675476,"OJVGWDJIYBTWDS-UHFFFAOYSA-N",87769,{"$nulls":3},"C20H20O7","HMDB33270","http://www.hmdb.ca/metabolites/HMDB33270",null,"InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N",{"$nulls":6},372.12090298,"AC1NB3FA","InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N","InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N",0,1,0,4486828,"http://pubchem.ncbi.nlm.nih.gov/compound/4486828","hmdb","AC1NB3FA///SCHEMBL1733313///4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol",null,87769,{"$nulls":3},"C20H20O7","HMDB33270","http://www.hmdb.ca/metabolites/HMDB33270",null,"InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N",{"$nulls":6},372.12090298,"AC1NB3FA","InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N","InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3","OJVGWDJIYBTWDS-UHFFFAOYSA-N",0,1,0,4486828,"http://pubchem.ncbi.nlm.nih.gov/compound/4486828","hmdb","AC1NB3FA///SCHEMBL1733313///4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol",null,1519,"WT","WaterND",-920004.350587,245302.091421,-3.75049533926,0.00950422369726,"395.1063@6.25",0.134475910449,6.25]
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[BAN:INN]///Prestwick0_000926///Prestwick1_000926///Prestwick2_000926///Prestwick3_000926///AC1L1H1U///Lopac0_000652///BSPBio_000832///SPBio_003011///BPBio1_000916///2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole///4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole///HPMRFMKYPGXPEP-UHFFFAOYSA-N///HMS2089E14///NCGC00015560-06///NCGC00015560-08///NCGC00024794-03///NCGC00024794-04///LS-78447///AB00514632///ST51055467///1H-Imidazole, 4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-///C10968///DSSTox_CID_25161///DSSTox_RID_80711///(+-)-2-(1,4-Benzodioxan-2-yl)-2-imidazoline///DSSTox_GSID_45161///L000808///BRD-A18696154-003-03-6///I14-6697///CAS-79944-58-4///Potassium dicopper trichloride///CID54459///nchembio705-12///US8633208, Idazoxan///SCHEMBL114731///Tox21 110173///Tox21_110173///BDBM50019848///DCL000841///2-(1,4-benzodioxan-2-yl)imidazoline///AKOS015915004///Tox21_110173_1///CCG-204739///NCGC00015560-04///NCGC00015560-05///NCGC00015560-09///NCGC00015560-10///NCGC00015560-12///AN-36529///DR000328///HE390094///FT-0655996///AB00489883-09///A839791",null,43581,"CHEBI:5862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5862",null,"C11H12N2O2",{"$nulls":3},"InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)","HPMRFMKYPGXPEP-UHFFFAOYSA-N",null,"C10968","http://www.genome.jp/dbget-bin/www_bget?C10968",{"$nulls":3},204.089877624,"IDAZOXAN","InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)","HPMRFMKYPGXPEP-UHFFFAOYSA-N","InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)","HPMRFMKYPGXPEP-UHFFFAOYSA-N",0,1,0,54459,"http://pubchem.ncbi.nlm.nih.gov/compound/54459","chebi///wikidata///gnps","IDAZOXAN///Idazoxane///Idazoxano///Idazoxanum///Idazoxane [French]///Idazoxanum [Latin]///Idazoxano [Spanish]///79944-58-4///2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole///CHEMBL10316///CHEBI:5862///RX-781094///Idazoxan [BAN:INN]///Prestwick0_000926///Prestwick1_000926///Prestwick2_000926///Prestwick3_000926///AC1L1H1U///Lopac0_000652///BSPBio_000832///SPBio_003011///BPBio1_000916///2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole///4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole///HPMRFMKYPGXPEP-UHFFFAOYSA-N///HMS2089E14///NCGC00015560-06///NCGC00015560-08///NCGC00024794-03///NCGC00024794-04///LS-78447///AB00514632///ST51055467///1H-Imidazole, 4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-///C10968///DSSTox_CID_25161///DSSTox_RID_80711///(+-)-2-(1,4-Benzodioxan-2-yl)-2-imidazoline///DSSTox_GSID_45161///L000808///BRD-A18696154-003-03-6///I14-6697///CAS-79944-58-4///Potassium dicopper trichloride///CID54459///nchembio705-12///US8633208, Idazoxan///SCHEMBL114731///Tox21 110173///Tox21_110173///BDBM50019848///DCL000841///2-(1,4-benzodioxan-2-yl)imidazoline///AKOS015915004///Tox21_110173_1///CCG-204739///NCGC00015560-04///NCGC00015560-05///NCGC00015560-09///NCGC00015560-10///NCGC00015560-12///AN-36529///DR000328///HE390094///FT-0655996///AB00489883-09///A839791",null,314,"WT","WaterND",-24262626.3278,9673283.26754,-2.50821005203,0.0460144485778,"205.0985@2.45",0.259921081916,2.45]
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3501.195068359375), (173.07115173339844, 2648.794189453125), (176.97232055664062, 4356.9013671875), (177.10295104980469, 14980.0), (181.95101928710938, 27653.408203125), (186.95480346679688, 3200.375), (188.07121276855469, 3161.79345703125), (203.93826293945312, 13149.740234375), (204.08526611328125, 8901.453125), (204.10179138183594, 46091.33984375), (204.938232421875, 11991.322265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYLHSDCNOUDICA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0323065564522,"DYLHSDCNOUDICA-UHFFFAOYSA-N",26384,"CHEBI:87295","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87295","A dieter obtained by the formal condensation of both the carboy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively.","C9H16O5",{"$nulls":3},"InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N",{"$nulls":6},204.099773612,"diethyl 2-hydroxypentanedioate","InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N","InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N",0,1,0,13270883,"http://pubchem.ncbi.nlm.nih.gov/compound/13270883","chebi","diethyl 2-hydroxypentanedioate///69134-53-8///SCHEMBL8100254///CHEBI:87295///CTK8D4152///DYLHSDCNOUDICA-UHFFFAOYSA-N///2-hydroxyglutaric acid diethyl ester///AKOS015843401///AK158429///LP005806///OR328527///2-HYDROXYGLUTARIC ACIDDIETHYL ESTER///1,5-DIETHYL 2-HYDROXYPENTANEDIOATE///DB-074124///TC-070280///A9160///FT-0669920///FT-0699476///FT-0699481///ST24046543",null,26384,"CHEBI:87295","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87295","A dieter obtained by the formal condensation of both the carboy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively.","C9H16O5",{"$nulls":3},"InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N",{"$nulls":6},204.099773612,"diethyl 2-hydroxypentanedioate","InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N","InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3","DYLHSDCNOUDICA-UHFFFAOYSA-N",0,1,0,13270883,"http://pubchem.ncbi.nlm.nih.gov/compound/13270883","chebi","diethyl 2-hydroxypentanedioate///69134-53-8///SCHEMBL8100254///CHEBI:87295///CTK8D4152///DYLHSDCNOUDICA-UHFFFAOYSA-N///2-hydroxyglutaric acid diethyl ester///AKOS015843401///AK158429///LP005806///OR328527///2-HYDROXYGLUTARIC ACIDDIETHYL ESTER///1,5-DIETHYL 2-HYDROXYPENTANEDIOATE///DB-074124///TC-070280///A9160///FT-0669920///FT-0699476///FT-0699481///ST24046543",null,314,"WT","WaterND",-24262626.3278,9673283.26754,-2.50821005203,0.0460144485778,"205.0985@2.45",0.259921081916,2.45]
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23259.498046875), (116.05330657958984, 20604.482421875), (118.94269561767578, 2745.822998046875), (119.04884338378906, 9524.833984375), (121.06521606445312, 1937.1424560546875), (123.94532775878906, 10364.7333984375), (125.96082305908203, 3853.49658203125), (127.03874206542969, 9351.0908203125), (128.95100402832031, 23474.78515625), (134.961669921875, 2816.881591796875), (135.94517517089844, 3898.60595703125), (136.07586669921875, 152529.0), (136.9525146484375, 3802.267578125), (137.07870483398438, 2188.1689453125), (144.06533813476562, 1910.5380859375), (146.06013488769531, 7341.21240234375), (146.961669921875, 17590.28125), (147.04402160644531, 60319.46875), (148.04722595214844, 9449.4140625), (148.07537841796875, 4601.01806640625), (149.02351379394531, 46113.07421875), (153.95637512207031, 3300.27294921875), (158.0816650390625, 3108.56640625), (159.06777954101562, 4022.2451171875), (160.07382202148438, 2554.359375), (163.94039916992188, 33979.1640625), (163.96421813964844, 3501.195068359375), (173.07115173339844, 2648.794189453125), (176.97232055664062, 4356.9013671875), (177.10295104980469, 14980.0), (181.95101928710938, 27653.408203125), (186.95480346679688, 3200.375), (188.07121276855469, 3161.79345703125), (203.93826293945312, 13149.740234375), (204.08526611328125, 8901.453125), (204.10179138183594, 46091.33984375), (204.938232421875, 11991.322265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJFGLTPLWPTALJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000812186949604,"AJFGLTPLWPTALJ-UHFFFAOYSA-N",262,{"$nulls":3},"C7H10FN3O2",{"$nulls":3},"InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N",{"$nulls":6},187.07570478,"alpha-Fluoromethylhistidine","InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N","InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N",0,1,0,107653,"http://pubchem.ncbi.nlm.nih.gov/compound/107653","MetAtlas","alpha-Fluoromethylhistidine///alpha-Monofluoromethylhistidine///alpha-Monofluoromethyl histidine///alpha-Amino-alpha-(fluoromethyl)imidazole-4-propionic acid///Imidazole-4-propionic acid, alpha-amino-alpha-(fluoromethyl)-///2-AMINO-3-FLUORO-2-(3H-IMIDAZOL-4-YLMETHYL)PROPANOIC ACID///(2S)-2-AMINO-2-(FLUOROMETHYL)-3-(3H-IMIDAZOL-4-YL)PROPANOIC ACID///alpha-FMH///Histidine, alpha-(fluoromethyl)-///AC1L32HY///AC1Q5S2C///SCHEMBL60508///C7H10FN3O2///GTPL5189///SCHEMBL11159616///CTK9A1793///CTK9A3194///AJFGLTPLWPTALJ-UHFFFAOYSA-N///70050-43-0///73804-75-8///AR-1L8483///MDL 72209///AKOS006230521///AKOS025148608///AM031178///HE040161///Histidine, alpha-(fluoromethyl)- (9CI)///LS-78884///2-amino-2-fluoromethyl-3-(5-imidazolyl)propionic acid///2-amino-3-fluoro-2-(1H-imidazol-5-ylmethyl)propanoic acid///2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoic acid///alpha-Amino-alpha-(fluoromethyl)-1H-imidazole-4-propionic acid///FMH",null,262,{"$nulls":3},"C7H10FN3O2",{"$nulls":3},"InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N",{"$nulls":6},187.07570478,"alpha-Fluoromethylhistidine","InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N","InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)","AJFGLTPLWPTALJ-UHFFFAOYSA-N",0,1,0,107653,"http://pubchem.ncbi.nlm.nih.gov/compound/107653","MetAtlas","alpha-Fluoromethylhistidine///alpha-Monofluoromethylhistidine///alpha-Monofluoromethyl histidine///alpha-Amino-alpha-(fluoromethyl)imidazole-4-propionic acid///Imidazole-4-propionic acid, alpha-amino-alpha-(fluoromethyl)-///2-AMINO-3-FLUORO-2-(3H-IMIDAZOL-4-YLMETHYL)PROPANOIC ACID///(2S)-2-AMINO-2-(FLUOROMETHYL)-3-(3H-IMIDAZOL-4-YL)PROPANOIC ACID///alpha-FMH///Histidine, alpha-(fluoromethyl)-///AC1L32HY///AC1Q5S2C///SCHEMBL60508///C7H10FN3O2///GTPL5189///SCHEMBL11159616///CTK9A1793///CTK9A3194///AJFGLTPLWPTALJ-UHFFFAOYSA-N///70050-43-0///73804-75-8///AR-1L8483///MDL 72209///AKOS006230521///AKOS025148608///AM031178///HE040161///Histidine, alpha-(fluoromethyl)- (9CI)///LS-78884///2-amino-2-fluoromethyl-3-(5-imidazolyl)propionic acid///2-amino-3-fluoro-2-(1H-imidazol-5-ylmethyl)propanoic acid///2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoic acid///alpha-Amino-alpha-(fluoromethyl)-1H-imidazole-4-propionic acid///FMH",null,314,"WT","WaterND",-24262626.3278,9673283.26754,-2.50821005203,0.0460144485778,"205.0985@2.45",0.259921081916,2.45]
[433,7.0977873,747475.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(79.254188537597656, 2484.8818359375), (89.461318969726562, 2404.617919921875), (92.188201904296875, 2150.79833984375), (118.32127380371094, 2487.72314453125), (131.85368347167969, 2684.676513671875), (169.02644348144531, 5045.66064453125), (221.33047485351562, 2609.667724609375), (319.19512939453125, 3301.7021484375), (327.34487915039062, 3157.13330078125), (351.13113403320312, 4413.6845703125), (369.14126586914062, 5495.8984375), (373.47702026367188, 2834.946533203125), (378.14794921875, 3047.1494140625), (387.15185546875, 42414.15625), (397.29400634765625, 21183.970703125), (405.1634521484375, 15418.6279296875), (410.16397094726562, 5411.2529296875), (427.13372802734375, 2544.558837890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_RGJPPASWKJBDTJ-XJSVZPCESA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0105969850488,"RGJPPASWKJBDTJ-XJSVZPCESA-N",106482,"CHEBI:67440","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67440","A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma.","C23H28O8",{"$nulls":3},"InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1","RGJPPASWKJBDTJ-XJSVZPCESA-N",{"$nulls":6},432.178417856,"Ananolignan C","InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3","RGJPPASWKJBDTJ-UHFFFAOYSA-N","InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1","RGJPPASWKJBDTJ-XJSVZPCESA-N",0,1,0,53355340,"http://pubchem.ncbi.nlm.nih.gov/compound/53355340","chebi","Ananolignan C///CHEBI:67440///CHEMBL1782111///(5S,6S,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,8-diol",null,106482,"CHEBI:67440","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67440","A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma.","C23H28O8",{"$nulls":3},"InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1","RGJPPASWKJBDTJ-XJSVZPCESA-N",{"$nulls":6},432.178417856,"Ananolignan C","InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3","RGJPPASWKJBDTJ-UHFFFAOYSA-N","InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1","RGJPPASWKJBDTJ-XJSVZPCESA-N",0,1,0,53355340,"http://pubchem.ncbi.nlm.nih.gov/compound/53355340","chebi","Ananolignan C///CHEBI:67440///CHEMBL1782111///(5S,6S,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,8-diol",null,4922,"WT","WaterND",-160630.498471,52652.7145961,-3.05075435717,0.0224901399532,"433.1866@2.45",0.195212241724,2.45]
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C-8.","C12H10",{"$nulls":3},"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",null,"C19312","http://www.genome.jp/dbget-bin/www_bget?C19312",{"$nulls":3},154.07825032,"ACENAPHTHENE","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",0,1,0,6734,"http://pubchem.ncbi.nlm.nih.gov/compound/6734","chebi///wikidata","ACENAPHTHENE///1,2-Dihydroacenaphthylene///83-32-9///1,8-Ethylenenaphthalene///peri-Ethylenenaphthalene///Naphthyleneethylene///Acenaphthylene, 1,2-dihydro-///Ethylenenaphthalene///1,8-Dihydroacenaphthalene///CCRIS 5951///CHEBI:22154///HSDB 2659///CWRYPZZKDGJXCA-UHFFFAOYSA-N///NSC 7657///EINECS 201-469-6///Acenaphthene solution///SBB060402///AI3-00128///DSSTox_CID_1774///DSSTox_RID_76319///DSSTox_GSID_21774///CAS-83-32-9///AC1Q1HAZ///UNII-V8UT1GAC5Y///V8UT1GAC5Y///A104_ALDRICH///AC1L1N6P///48500U_SUPELCO///Naphthalene, 1,8-ethylene-///KSC448K5H///40001_SUPELCO///48643_SUPELCO///BIDD:GT0787///1,2-dihydroacenaphthylen-1-yl///215376_ALDRICH///CHEMBL1797271///CTK3E8553///NSC7657///NSC-7657///ZINC1235986///Tox21_202400///Tox21_300013///ANW-37672///AR-1G0263///MFCD00003807///STL483068///ZINC01235986///AKOS000119983///LS-1823///MCULE-4886754503///NE10282///TRA0083528///NCGC00163966-01///NCGC00163966-02///NCGC00163966-03///NCGC00163966-04///NCGC00254079-01///NCGC00259949-01///AC-19767///AJ-25170///AK129022///AN-24060///BC215710///KB-47037///PL001221///PL055345///ZB016123///DB-056708///TC-064078///A0003///A0135///FT-0621716///ST24036716///ST50186536///C19312///I14-5007///W-104147///I14-18333///73BCD470-1E93-4E76-BF03-E06FB8FE00EA///F1908-0103///T0518-0623///UNII-0TNN3Q0D4D component CWRYPZZKDGJXCA-UHFFFAOYSA-N///InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H",null,19124,"CHEBI:22154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22154","A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.","C12H10",{"$nulls":3},"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",null,"C19312","http://www.genome.jp/dbget-bin/www_bget?C19312",{"$nulls":3},154.07825032,"ACENAPHTHENE","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",0,1,0,6734,"http://pubchem.ncbi.nlm.nih.gov/compound/6734","chebi///wikidata","ACENAPHTHENE///1,2-Dihydroacenaphthylene///83-32-9///1,8-Ethylenenaphthalene///peri-Ethylenenaphthalene///Naphthyleneethylene///Acenaphthylene, 1,2-dihydro-///Ethylenenaphthalene///1,8-Dihydroacenaphthalene///CCRIS 5951///CHEBI:22154///HSDB 2659///CWRYPZZKDGJXCA-UHFFFAOYSA-N///NSC 7657///EINECS 201-469-6///Acenaphthene solution///SBB060402///AI3-00128///DSSTox_CID_1774///DSSTox_RID_76319///DSSTox_GSID_21774///CAS-83-32-9///AC1Q1HAZ///UNII-V8UT1GAC5Y///V8UT1GAC5Y///A104_ALDRICH///AC1L1N6P///48500U_SUPELCO///Naphthalene, 1,8-ethylene-///KSC448K5H///40001_SUPELCO///48643_SUPELCO///BIDD:GT0787///1,2-dihydroacenaphthylen-1-yl///215376_ALDRICH///CHEMBL1797271///CTK3E8553///NSC7657///NSC-7657///ZINC1235986///Tox21_202400///Tox21_300013///ANW-37672///AR-1G0263///MFCD00003807///STL483068///ZINC01235986///AKOS000119983///LS-1823///MCULE-4886754503///NE10282///TRA0083528///NCGC00163966-01///NCGC00163966-02///NCGC00163966-03///NCGC00163966-04///NCGC00254079-01///NCGC00259949-01///AC-19767///AJ-25170///AK129022///AN-24060///BC215710///KB-47037///PL001221///PL055345///ZB016123///DB-056708///TC-064078///A0003///A0135///FT-0621716///ST24036716///ST50186536///C19312///I14-5007///W-104147///I14-18333///73BCD470-1E93-4E76-BF03-E06FB8FE00EA///F1908-0103///T0518-0623///UNII-0TNN3Q0D4D component CWRYPZZKDGJXCA-UHFFFAOYSA-N///InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H",null,1023,"WT","WaterND",-4338652.82917,1627467.80665,-2.66589164555,0.0372300914265,"172.1176@2.25",0.239275912462,2.25]
[172,8.0712792,1373874.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.256381988525391, 1356.31494140625), (53.003170013427734, 1326.419921875), (55.0552978515625, 13603.0205078125), (55.443199157714844, 1409.5928955078125), (57.068313598632812, 2085.816162109375), (57.070934295654297, 39224.74609375), (59.991382598876953, 13572.1982421875), (72.045379638671875, 64154.47265625), (72.08135986328125, 1885.53857421875), (73.048492431640625, 2362.766357421875), (75.67218017578125, 1641.634033203125), (83.086341857910156, 14320.4091796875), (84.089752197265625, 2061.459228515625), (86.097267150878906, 1951.787109375), (89.07177734375, 34550.82421875), (89.906784057617188, 1851.0179443359375), (100.11278533935547, 23498.86328125), (111.28759765625, 1786.1241455078125), (116.05345916748047, 7909.60498046875), (128.14404296875, 3532.1455078125), (171.15005493164062, 24785.970703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CWRYPZZKDGJXCA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.69649511326E-4,"CWRYPZZKDGJXCA-UHFFFAOYSA-N",19124,"CHEBI:22154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22154","A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.","C12H10",{"$nulls":3},"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",null,"C19312","http://www.genome.jp/dbget-bin/www_bget?C19312",{"$nulls":3},154.07825032,"ACENAPHTHENE","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",0,1,0,6734,"http://pubchem.ncbi.nlm.nih.gov/compound/6734","chebi///wikidata","ACENAPHTHENE///1,2-Dihydroacenaphthylene///83-32-9///1,8-Ethylenenaphthalene///peri-Ethylenenaphthalene///Naphthyleneethylene///Acenaphthylene, 1,2-dihydro-///Ethylenenaphthalene///1,8-Dihydroacenaphthalene///CCRIS 5951///CHEBI:22154///HSDB 2659///CWRYPZZKDGJXCA-UHFFFAOYSA-N///NSC 7657///EINECS 201-469-6///Acenaphthene solution///SBB060402///AI3-00128///DSSTox_CID_1774///DSSTox_RID_76319///DSSTox_GSID_21774///CAS-83-32-9///AC1Q1HAZ///UNII-V8UT1GAC5Y///V8UT1GAC5Y///A104_ALDRICH///AC1L1N6P///48500U_SUPELCO///Naphthalene, 1,8-ethylene-///KSC448K5H///40001_SUPELCO///48643_SUPELCO///BIDD:GT0787///1,2-dihydroacenaphthylen-1-yl///215376_ALDRICH///CHEMBL1797271///CTK3E8553///NSC7657///NSC-7657///ZINC1235986///Tox21_202400///Tox21_300013///ANW-37672///AR-1G0263///MFCD00003807///STL483068///ZINC01235986///AKOS000119983///LS-1823///MCULE-4886754503///NE10282///TRA0083528///NCGC00163966-01///NCGC00163966-02///NCGC00163966-03///NCGC00163966-04///NCGC00254079-01///NCGC00259949-01///AC-19767///AJ-25170///AK129022///AN-24060///BC215710///KB-47037///PL001221///PL055345///ZB016123///DB-056708///TC-064078///A0003///A0135///FT-0621716///ST24036716///ST50186536///C19312///I14-5007///W-104147///I14-18333///73BCD470-1E93-4E76-BF03-E06FB8FE00EA///F1908-0103///T0518-0623///UNII-0TNN3Q0D4D component CWRYPZZKDGJXCA-UHFFFAOYSA-N///InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H",null,19124,"CHEBI:22154","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22154","A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.","C12H10",{"$nulls":3},"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",null,"C19312","http://www.genome.jp/dbget-bin/www_bget?C19312",{"$nulls":3},154.07825032,"ACENAPHTHENE","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N",0,1,0,6734,"http://pubchem.ncbi.nlm.nih.gov/compound/6734","chebi///wikidata","ACENAPHTHENE///1,2-Dihydroacenaphthylene///83-32-9///1,8-Ethylenenaphthalene///peri-Ethylenenaphthalene///Naphthyleneethylene///Acenaphthylene, 1,2-dihydro-///Ethylenenaphthalene///1,8-Dihydroacenaphthalene///CCRIS 5951///CHEBI:22154///HSDB 2659///CWRYPZZKDGJXCA-UHFFFAOYSA-N///NSC 7657///EINECS 201-469-6///Acenaphthene solution///SBB060402///AI3-00128///DSSTox_CID_1774///DSSTox_RID_76319///DSSTox_GSID_21774///CAS-83-32-9///AC1Q1HAZ///UNII-V8UT1GAC5Y///V8UT1GAC5Y///A104_ALDRICH///AC1L1N6P///48500U_SUPELCO///Naphthalene, 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(228.019775390625, 3349.935546875), (239.13038635253906, 2796.96484375), (245.98532104492188, 29655.345703125), (250.98959350585938, 4364.22705078125), (253.14579772949219, 10512.4541015625), (254.15336608886719, 506260.5), (255.15707397460938, 47525.69921875), (263.99591064453125, 3183.279052734375), (269.00106811523438, 12726.380859375), (304.09979248046875, 39522.71875), (309.87637329101562, 2850.703369140625), (315.03619384765625, 2484.294921875), (332.13177490234375, 4156.9853515625), (333.04916381835938, 15151.1708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSJWOTURAYVXJE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",9.61036108413E-4,"NSJWOTURAYVXJE-UHFFFAOYSA-N",83430,"CHEBI:107441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107441",null,"C17H18N4O2",{"$nulls":3},"InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N",{"$nulls":6},310.142975816,"MLS001206572","InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N","InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N",0,1,0,759619,"http://pubchem.ncbi.nlm.nih.gov/compound/759619","chebi","MLS001206572///N-[2-(4-Methoxy-phenyl)-2H-benzotriazol-5-yl]-butyramide///SMR000517914///N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide///ZINC00226657///AC1LFTDF///Ambcb5848869///Oprea1_652201///cid_759619///CHEMBL1327318///BDBM100094///HMS2846J14///ZINC226657///AKOS000623021///MCULE-1368318888///BAS 02874163///ST50014681///N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide///N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butyramide///N-[2-(4-methoxyphenyl)-2-hydrobenzotriazol-5-yl]butanamide",null,83430,"CHEBI:107441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107441",null,"C17H18N4O2",{"$nulls":3},"InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N",{"$nulls":6},310.142975816,"MLS001206572","InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N","InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)","NSJWOTURAYVXJE-UHFFFAOYSA-N",0,1,0,759619,"http://pubchem.ncbi.nlm.nih.gov/compound/759619","chebi","MLS001206572///N-[2-(4-Methoxy-phenyl)-2H-benzotriazol-5-yl]-butyramide///SMR000517914///N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide///ZINC00226657///AC1LFTDF///Ambcb5848869///Oprea1_652201///cid_759619///CHEMBL1327318///BDBM100094///HMS2846J14///ZINC226657///AKOS000623021///MCULE-1368318888///BAS 02874163///ST50014681///N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide///N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butyramide///N-[2-(4-methoxyphenyl)-2-hydrobenzotriazol-5-yl]butanamide",null,580,"WT","WaterND",-4115315.5014,1392290.5321,-2.95578789522,0.0254213853189,"333.1360@6.37",0.204424658652,6.37]
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(1S)-///144025-14-9///Monodesmethylcitalopram///1-(4-Fluorophenyl)-1,3-dihydro-1-(3-(methylamino)propyl)isobenzofuran-5-carbonitrile///1-(4-FLUOROPHENYL)-1,3-DIHYDRO-1-[3-(METHYLAMINO)PROPYL]ISOBENZOFURAN-5-CARBONITRILE///N-Desmethylcitalopram///N-Desmethyl Escitalopram///AC1L4QTX///AC1Q4NPC///DEMETHYL-CITALOPRAM///ACMC-1B7ZU///CHEMBL1649///SCHEMBL2738827///(R)-(-)-Desmethyl citalopram///BDBM85219///CTK4C3905///PTJADDMMFYXMMG-UHFFFAOYSA-N///KST-1B7222///KST-1B7223///EINECS 263-573-8///AR-1B2009///AR-1B2010///AK311199///HE005316///HE172203///HE311505///TX-015773///CAS_144025-14-9///FT-0665694///FT-0666108///C16608///1-(4-fluorophenyl)-1-(3-(methylamino)propyl)-1,3-dihydroisobenzofuran-5-carbonitrile///1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile///(RS/S)-1-[3-(methylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile",null,96602,"CHEBI:80603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80603",null,"C19H19FN2O","HMDB14021///HMDB60576","http://www.hmdb.ca/metabolites/HMDB14021///http://www.hmdb.ca/metabolites/HMDB60576",null,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3","PTJADDMMFYXMMG-UHFFFAOYSA-N",null,"C16608","http://www.genome.jp/dbget-bin/www_bget?C16608",{"$nulls":3},310.148141448,"Desmethylcitalopram","InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3","PTJADDMMFYXMMG-UHFFFAOYSA-N","InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3","PTJADDMMFYXMMG-UHFFFAOYSA-N",0,1,0,162180,"http://pubchem.ncbi.nlm.nih.gov/compound/162180","chebi///hmdb","Desmethylcitalopram///Demethylcitalopram///62498-67-3///CHEBI:80603///1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile///1-(4-fluorophenyl)-1-(3-methylaminopropyl)-1,3-dihydroisobenzofuran-5-carbonitrile///5-Isobenzofurancarbonitrile,1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-, (1S)-///144025-14-9///Monodesmethylcitalopram///1-(4-Fluorophenyl)-1,3-dihydro-1-(3-(methylamino)propyl)isobenzofuran-5-carbonitrile///1-(4-FLUOROPHENYL)-1,3-DIHYDRO-1-[3-(METHYLAMINO)PROPYL]ISOBENZOFURAN-5-CARBONITRILE///N-Desmethylcitalopram///N-Desmethyl Escitalopram///AC1L4QTX///AC1Q4NPC///DEMETHYL-CITALOPRAM///ACMC-1B7ZU///CHEMBL1649///SCHEMBL2738827///(R)-(-)-Desmethyl citalopram///BDBM85219///CTK4C3905///PTJADDMMFYXMMG-UHFFFAOYSA-N///KST-1B7222///KST-1B7223///EINECS 263-573-8///AR-1B2009///AR-1B2010///AK311199///HE005316///HE172203///HE311505///TX-015773///CAS_144025-14-9///FT-0665694///FT-0666108///C16608///1-(4-fluorophenyl)-1-(3-(methylamino)propyl)-1,3-dihydroisobenzofuran-5-carbonitrile///1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile///(RS/S)-1-[3-(methylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile",null,580,"WT","WaterND",-4115315.5014,1392290.5321,-2.95578789522,0.0254213853189,"333.1360@6.37",0.204424658652,6.37]
[333,6.2209622,2710125.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.5572509765625, 2174.200927734375), (54.039417266845703, 1907.8236083984375), (56.965854644775391, 4104.2734375), (58.652240753173828, 2119.503662109375), (65.039527893066406, 3096.652099609375), (67.054977416992188, 2362.944580078125), (74.931907653808594, 33523.94921875), (78.246383666992188, 2399.046142578125), (79.055183410644531, 2242.10302734375), (80.050682067871094, 23976.70703125), (82.25830078125, 2100.615966796875), (84.960464477539062, 4562.90283203125), (91.054931640625, 19354.09375), (94.053314208984375, 14229.3154296875), (95.03729248046875, 9705.9677734375), (95.061126708984375, 3133.983154296875), (106.05325317382812, 29047.56640625), (106.06590270996094, 11175.5126953125), (107.06113433837891, 143177.484375), (109.06548309326172, 3538.517333984375), (110.04769897460938, 2280.978759765625), (119.06093597412109, 3112.737060546875), (120.06884002685547, 4631.50634765625), (121.07659912109375, 2142.802978515625), (122.04781341552734, 9312.7470703125), (122.08428192138672, 4924.49609375), (123.05596160888672, 54505.00390625), (124.90240478515625, 2399.467529296875), (135.09220886230469, 558735.875), (136.095947265625, 24992.517578125), (150.080322265625, 2633.759521484375), (162.33271789550781, 2447.7119140625), (163.09817504882812, 18958.10546875), (170.01629638671875, 9955.4453125), (180.08087158203125, 3316.625), (181.60508728027344, 2576.505859375), (182.08453369140625, 19489.435546875), (183.10491943359375, 3232.7705078125), (191.99787902832031, 2618.46142578125), (196.09893798828125, 2720.453857421875), (197.10771179199219, 3830.490234375), (210.00833129882812, 22084.8203125), (211.12385559082031, 29093.666015625), (213.04525756835938, 4713.59033203125), (216.02607727050781, 16282.8193359375), (222.27853393554688, 2480.396484375), (225.1143798828125, 54728.29296875), (225.13946533203125, 18737.4453125), (226.12147521972656, 4971.3125), (226.14434814453125, 2924.365234375), (227.97625732421875, 2776.635498046875), (228.01896667480469, 9591.2587890625), (245.98481750488281, 14771.296875), (254.1534423828125, 238292.875), (255.15827941894531, 20687.857421875), (255.18099975585938, 4075.2578125), (263.99569702148438, 2715.449462890625), (286.86053466796875, 5409.953125), (304.09896850585938, 19205.150390625), (332.13406372070312, 2702.815185546875), (333.04818725585938, 3855.6650390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XJGBDJOMWKAZJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000406472794622,"XJGBDJOMWKAZJS-UHFFFAOYSA-N",141266,"CHEBI:77649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77649","A monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted to the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether.","C20H22O3",{"$nulls":3},"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N",null,"C11371","http://www.genome.jp/dbget-bin/www_bget?C11371",{"$nulls":3},310.156894564,"Nafenopin","InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N","InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N",0,1,0,19592,"http://pubchem.ncbi.nlm.nih.gov/compound/19592","chebi///wikidata","Nafenopin///Melipan///Nafenoic acid///3771-19-5///TPIA///SU-13437///Nafenopine [INN-French]///Nafenopinum [INN-Latin]///Nafenopino [INN-Spanish]///Ciba 13437 SU///CH 13437///CH-13437///CCRIS 421///Nafenopin [USAN:INN:BAN]///CHEBI:77649///C 13437 SU///BRN 2005820///NCGC00160353-01///SU 13437///CH 13-437///Propanoic acid, 2-methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)-///2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propanoic acid///2-Methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propionic acid///2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)propanoic acid///2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid///2-methyl-2-{[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]oxy}propanoic acid///alpha-Methyl-alpha-(p-1,2,3,4-tetrahydronaphth-1-ylphenoxy)propionic acid///Propionic acid, 2-methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)-///Nafenopine///Nafenopino///Nafenopinum///2-Methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid///2-methyl-2-{4-[1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}propanoic acid///Propanoic acid, 2-methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]-///Nafenopin (USAN/INN)///SU-13,437///AC1L2EFV///DSSTox_CID_911///DSSTox_RID_75858///DSSTox_GSID_20911///SCHEMBL184232///CHEMBL1909070///Tox21_111758///AKOS000280603///LS-7138///AK477289///DR001303///OR264464///CAS-3771-19-5///C11371",null,141266,"CHEBI:77649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77649","A monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted to the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether.","C20H22O3",{"$nulls":3},"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N",null,"C11371","http://www.genome.jp/dbget-bin/www_bget?C11371",{"$nulls":3},310.156894564,"Nafenopin","InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N","InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)","XJGBDJOMWKAZJS-UHFFFAOYSA-N",0,1,0,19592,"http://pubchem.ncbi.nlm.nih.gov/compound/19592","chebi///wikidata","Nafenopin///Melipan///Nafenoic acid///3771-19-5///TPIA///SU-13437///Nafenopine [INN-French]///Nafenopinum [INN-Latin]///Nafenopino [INN-Spanish]///Ciba 13437 SU///CH 13437///CH-13437///CCRIS 421///Nafenopin [USAN:INN:BAN]///CHEBI:77649///C 13437 SU///BRN 2005820///NCGC00160353-01///SU 13437///CH 13-437///Propanoic acid, 2-methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)-///2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propanoic acid///2-Methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propionic acid///2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)propanoic acid///2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid///2-methyl-2-{[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]oxy}propanoic acid///alpha-Methyl-alpha-(p-1,2,3,4-tetrahydronaphth-1-ylphenoxy)propionic acid///Propionic acid, 2-methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)-///Nafenopine///Nafenopino///Nafenopinum///2-Methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid///2-methyl-2-{4-[1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}propanoic acid///Propanoic acid, 2-methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]-///Nafenopin (USAN/INN)///SU-13,437///AC1L2EFV///DSSTox_CID_911///DSSTox_RID_75858///DSSTox_GSID_20911///SCHEMBL184232///CHEMBL1909070///Tox21_111758///AKOS000280603///LS-7138///AK477289///DR001303///OR264464///CAS-3771-19-5///C11371",null,580,"WT","WaterND",-4115315.5014,1392290.5321,-2.95578789522,0.0254213853189,"333.1360@6.37",0.204424658652,6.37]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLEUXCDZPQOJMY-AAEUAGOBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0238432623551,"LLEUXCDZPQOJMY-AAEUAGOBSA-N",68546,"CHEBI:73512","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73512","A dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage.","C16H19N3O5",{"$nulls":3},"InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1","LLEUXCDZPQOJMY-AAEUAGOBSA-N",{"$nulls":6},333.132470708,"Oglufanide","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)","LLEUXCDZPQOJMY-UHFFFAOYSA-N","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1","LLEUXCDZPQOJMY-AAEUAGOBSA-N",0,1,0,100094,"http://pubchem.ncbi.nlm.nih.gov/compound/100094","chebi","Oglufanide///Thymogen///H-Glu-Trp-OH///Glu-trp///Glutamyltryptophan///alpha-Glutamyltryptophan///Timogen///38101-59-6///Glutamyl tryptophan///Oglufanide [INN]///L-alpha-Glutamyl-L-tryptophan///L-Glu-L-Trp///IM862///IM 862///UNII-4RHY598T5U///CHEBI:73512///L-Tryptophan, L-alpha-glutamyl-///L-Tryptophan, N-L-alpha-glutamyl-///NSC 334073///C16H19N3O5///(S)-4-Amino-5-(((S)-1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-5-oxopentanoic acid///122933-59-9///NSC334073///alpha-Glu-Trp///IM 862 dipeptide///L-alpha-Glu-L-Trp///L-glutamyl-L-tryptophan///AC1L2O1M///L-Tryptophan, L-a-glutamyl-///4RHY598T5U///CCRIS 8677///SCHEMBL1898073///CHEMBL2111029///STOCK1N-46408///ZINC1576166///CS-5654///AK327659///AM013770///LS-158146///LS-172546///(4S)-4-[N-((1S)-1-carboxy-2-indol-3-ylethyl)carbamoyl]-4-aminobutanoic acid///(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}BUTANOIC ACID///(4S)-4-amino-5-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",null,68546,"CHEBI:73512","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73512","A dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage.","C16H19N3O5",{"$nulls":3},"InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1","LLEUXCDZPQOJMY-AAEUAGOBSA-N",{"$nulls":6},333.132470708,"Oglufanide","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)","LLEUXCDZPQOJMY-UHFFFAOYSA-N","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1","LLEUXCDZPQOJMY-AAEUAGOBSA-N",0,1,0,100094,"http://pubchem.ncbi.nlm.nih.gov/compound/100094","chebi","Oglufanide///Thymogen///H-Glu-Trp-OH///Glu-trp///Glutamyltryptophan///alpha-Glutamyltryptophan///Timogen///38101-59-6///Glutamyl tryptophan///Oglufanide [INN]///L-alpha-Glutamyl-L-tryptophan///L-Glu-L-Trp///IM862///IM 862///UNII-4RHY598T5U///CHEBI:73512///L-Tryptophan, L-alpha-glutamyl-///L-Tryptophan, N-L-alpha-glutamyl-///NSC 334073///C16H19N3O5///(S)-4-Amino-5-(((S)-1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-5-oxopentanoic acid///122933-59-9///NSC334073///alpha-Glu-Trp///IM 862 dipeptide///L-alpha-Glu-L-Trp///L-glutamyl-L-tryptophan///AC1L2O1M///L-Tryptophan, L-a-glutamyl-///4RHY598T5U///CCRIS 8677///SCHEMBL1898073///CHEMBL2111029///STOCK1N-46408///ZINC1576166///CS-5654///AK327659///AM013770///LS-158146///LS-172546///(4S)-4-[N-((1S)-1-carboxy-2-indol-3-ylethyl)carbamoyl]-4-aminobutanoic acid///(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}BUTANOIC ACID///(4S)-4-amino-5-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MHHPUBIEHKYLJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000192114558024,"MHHPUBIEHKYLJL-UHFFFAOYSA-N",74175,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140643","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140643",null,316.094688232,"5,7-Dihydroxy-8,2'-dimethoxyflavanone","InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N",0,1,0,21636235,"http://pubchem.ncbi.nlm.nih.gov/compound/21636235","lipidmaps","5,7-Dihydroxy-8,2'-dimethoxyflavanone///LMPK12140643",null,74175,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140643","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140643",null,316.094688232,"5,7-Dihydroxy-8,2'-dimethoxyflavanone","InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3","MHHPUBIEHKYLJL-UHFFFAOYSA-N",0,1,0,21636235,"http://pubchem.ncbi.nlm.nih.gov/compound/21636235","lipidmaps","5,7-Dihydroxy-8,2'-dimethoxyflavanone///LMPK12140643",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HERMXACAVKAURU-LSDHHAIUSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.92481591747E-4,"HERMXACAVKAURU-LSDHHAIUSA-N",40679,"CHEBI:67365","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67365","A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata.","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1","HERMXACAVKAURU-LSDHHAIUSA-N",{"$nulls":6},316.094688232,"CHEBI:67365","InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3","HERMXACAVKAURU-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1","HERMXACAVKAURU-LSDHHAIUSA-N",0,1,0,53354908,"http://pubchem.ncbi.nlm.nih.gov/compound/53354908","chebi","CHEBI:67365///(2R,3R)-3,7-dihydroxy-5,6-dimethoxyflavanone///(2R,3R)-3,7-dihydroxy-5,6-dimethoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,40679,"CHEBI:67365","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67365","A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata.","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1","HERMXACAVKAURU-LSDHHAIUSA-N",{"$nulls":6},316.094688232,"CHEBI:67365","InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3","HERMXACAVKAURU-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1","HERMXACAVKAURU-LSDHHAIUSA-N",0,1,0,53354908,"http://pubchem.ncbi.nlm.nih.gov/compound/53354908","chebi","CHEBI:67365///(2R,3R)-3,7-dihydroxy-5,6-dimethoxyflavanone///(2R,3R)-3,7-dihydroxy-5,6-dimethoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ANISVKAXQQBELV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.13826931343E-5,"ANISVKAXQQBELV-UHFFFAOYSA-N",3934,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N",{"$nulls":3},"LMPK12070058","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070058",null,316.094688232,"Philenopteran","InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N",0,1,0,12314156,"http://pubchem.ncbi.nlm.nih.gov/compound/12314156","lipidmaps","Philenopteran///3,9-Dihydroxy-7,10-dimethoxypterocarpan///LMPK12070058",null,3934,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N",{"$nulls":3},"LMPK12070058","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070058",null,316.094688232,"Philenopteran","InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3","ANISVKAXQQBELV-UHFFFAOYSA-N",0,1,0,12314156,"http://pubchem.ncbi.nlm.nih.gov/compound/12314156","lipidmaps","Philenopteran///3,9-Dihydroxy-7,10-dimethoxypterocarpan///LMPK12070058",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSQZVXWYVVNXKO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.16155914821e-05,"SSQZVXWYVVNXKO-UHFFFAOYSA-N",116099,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12080068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080068",null,316.094688232,"6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",0,1,0,44257527,"http://pubchem.ncbi.nlm.nih.gov/compound/44257527","lipidmaps","6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene///LMPK12080068",null,116099,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12080068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080068",null,316.094688232,"6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",0,1,0,44257527,"http://pubchem.ncbi.nlm.nih.gov/compound/44257527","lipidmaps","6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene///LMPK12080068",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CYTMELDNMYVTKB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.82495765665E-4,"CYTMELDNMYVTKB-UHFFFAOYSA-N",195887,null,null,"No description","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N",{"$nulls":6},316.094688232,"Untitled","InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N",0,0,0,{"$nulls":5},195887,null,null,"No description","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N",{"$nulls":6},316.094688232,"Untitled","InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3","CYTMELDNMYVTKB-UHFFFAOYSA-N",0,0,0,{"$nulls":5},1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
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[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LADHZYINNPRTRO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.51673774122e-05,"LADHZYINNPRTRO-UHFFFAOYSA-N",65806,"CHEBI:94137","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94137",null,"C21H17N3",{"$nulls":3},"InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N",{"$nulls":6},311.142247544,"6-methyl-N,4-diphenylquinazolin-2-amine","InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N","InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N",0,1,0,782168,"http://pubchem.ncbi.nlm.nih.gov/compound/782168","chebi","6-methyl-N,4-diphenylquinazolin-2-amine///STK846737///ZINC01240437///AC1LFQ7S///ChemDiv3_001280///STOCK2S-05921///HMS1476K04///ZINC1240437///STK067299///AKOS002664267///AKOS005627050///MCULE-2871860725///IDI1_020246///NCGC00172819-01///BAS 00899668///(6-Methyl-4-phenyl-quinazolin-2-yl)-phenyl-amine///BRD-K88708949-001-01-0///F0333-0017///N-[(2Z)-6-methyl-4-phenylquinazolin-2(3H)-ylidene]aniline///361467-88-1",null,65806,"CHEBI:94137","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94137",null,"C21H17N3",{"$nulls":3},"InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N",{"$nulls":6},311.142247544,"6-methyl-N,4-diphenylquinazolin-2-amine","InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N","InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)","LADHZYINNPRTRO-UHFFFAOYSA-N",0,1,0,782168,"http://pubchem.ncbi.nlm.nih.gov/compound/782168","chebi","6-methyl-N,4-diphenylquinazolin-2-amine///STK846737///ZINC01240437///AC1LFQ7S///ChemDiv3_001280///STOCK2S-05921///HMS1476K04///ZINC1240437///STK067299///AKOS002664267///AKOS005627050///MCULE-2871860725///IDI1_020246///NCGC00172819-01///BAS 00899668///(6-Methyl-4-phenyl-quinazolin-2-yl)-phenyl-amine///BRD-K88708949-001-01-0///F0333-0017///N-[(2Z)-6-methyl-4-phenylquinazolin-2(3H)-ylidene]aniline///361467-88-1",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
[334,6.1254553,2069502.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.006961822509766, 1736.04541015625), (51.825504302978516, 1914.5499267578125), (53.138965606689453, 2192.734619140625), (58.270130157470703, 2186.67822265625), (59.157524108886719, 1946.1080322265625), (59.363956451416016, 2214.47314453125), (60.594593048095703, 1799.6392822265625), (77.308311462402344, 2185.980712890625), (100.61759948730469, 2136.67529296875), (103.95680999755859, 2741.555908203125), (106.88784790039062, 2261.64208984375), (114.22030639648438, 2385.76611328125), (120.04463958740234, 8947.087890625), (122.49485015869141, 2438.97509765625), (139.54258728027344, 2675.427490234375), (145.82740783691406, 2188.677734375), (149.02375793457031, 2612.29296875), (188.14450073242188, 4503.55615234375), (213.04359436035156, 3038.29296875), (218.08462524414062, 3559.990234375), (333.12472534179688, 3504.24169921875), (333.20611572265625, 2858.420654296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXXSQDCDRQNQE-WRGHYRGKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.1675449902e-06,"FQXXSQDCDRQNQE-WRGHYRGKSA-N",30961,{"$nulls":3},"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1","FQXXSQDCDRQNQE-WRGHYRGKSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",null,null,"CPD-7710",311.152143532,"Thebaine Alkaloid","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1","FQXXSQDCDRQNQE-WRGHYRGKSA-N",0,1,0,5321926,"http://pubchem.ncbi.nlm.nih.gov/compound/5321926","wikidata///metacyc","Thebaine Alkaloid///NCGC00247709-01///MLS002320731///SCHEMBL3122741///CHEMBL1318110///HMS2272E06///SMR001338877",null,30961,{"$nulls":3},"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1","FQXXSQDCDRQNQE-WRGHYRGKSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",null,null,"CPD-7710",311.152143532,"Thebaine Alkaloid","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1","FQXXSQDCDRQNQE-WRGHYRGKSA-N",0,1,0,5321926,"http://pubchem.ncbi.nlm.nih.gov/compound/5321926","wikidata///metacyc","Thebaine Alkaloid///NCGC00247709-01///MLS002320731///SCHEMBL3122741///CHEMBL1318110///HMS2272E06///SMR001338877",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
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[334,6.1302582,1816436.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.945926666259766, 2064.4228515625), (73.607597351074219, 2412.791259765625), (75.467277526855469, 2015.7215576171875), (76.577880859375, 2168.558837890625), (78.167610168457031, 2052.701416015625), (84.960563659667969, 4243.71484375), (85.211784362792969, 2618.0419921875), (91.258522033691406, 1918.3837890625), (95.609306335449219, 2670.950439453125), (116.14137268066406, 2099.689453125), (117.05783081054688, 4505.8154296875), (120.04480743408203, 14935.4130859375), (141.66328430175781, 2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CGSNFYSSVZXFAX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0515476730601,"CGSNFYSSVZXFAX-UHFFFAOYSA-N",15289,"CHEBI:66351","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66351","An aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity.","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N",{"$nulls":6},316.094688232,"CHEBI:66351","InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N",0,1,0,23642849,"http://pubchem.ncbi.nlm.nih.gov/compound/23642849","chebi","CHEBI:66351///methyl 2-hydroxy-6-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate",null,15289,"CHEBI:66351","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66351","An aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity.","C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N",{"$nulls":6},316.094688232,"CHEBI:66351","InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3","CGSNFYSSVZXFAX-UHFFFAOYSA-N",0,1,0,23642849,"http://pubchem.ncbi.nlm.nih.gov/compound/23642849","chebi","CHEBI:66351///methyl 2-hydroxy-6-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
[334,6.1302582,1816436.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.945926666259766, 2064.4228515625), (73.607597351074219, 2412.791259765625), (75.467277526855469, 2015.7215576171875), (76.577880859375, 2168.558837890625), (78.167610168457031, 2052.701416015625), (84.960563659667969, 4243.71484375), (85.211784362792969, 2618.0419921875), (91.258522033691406, 1918.3837890625), (95.609306335449219, 2670.950439453125), (116.14137268066406, 2099.689453125), (117.05783081054688, 4505.8154296875), (120.04480743408203, 14935.4130859375), (141.66328430175781, 2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSQZVXWYVVNXKO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0943940096136,"SSQZVXWYVVNXKO-UHFFFAOYSA-N",116099,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12080068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080068",null,316.094688232,"6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",0,1,0,44257527,"http://pubchem.ncbi.nlm.nih.gov/compound/44257527","lipidmaps","6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene///LMPK12080068",null,116099,{"$nulls":3},"C17H16O6",{"$nulls":3},"InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12080068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080068",null,316.094688232,"6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3","SSQZVXWYVVNXKO-UHFFFAOYSA-N",0,1,0,44257527,"http://pubchem.ncbi.nlm.nih.gov/compound/44257527","lipidmaps","6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene///LMPK12080068",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
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41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQCOQZNIQLKGTN-ZDUSSCGKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",9.91540205436e-05,"RQCOQZNIQLKGTN-ZDUSSCGKSA-N",108808,"CHEBI:6066","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6066",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1","RQCOQZNIQLKGTN-ZDUSSCGKSA-N",null,"C09550","http://www.genome.jp/dbget-bin/www_bget?C09550",{"$nulls":3},311.152143532,"Isothebaine","InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3","RQCOQZNIQLKGTN-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1","RQCOQZNIQLKGTN-ZDUSSCGKSA-N",0,1,0,11281,"http://pubchem.ncbi.nlm.nih.gov/compound/11281","chebi","Isothebaine///1-Hydroxy-2,11-dimethoxyaporphine///2,11-Dimethoxy-1-hydroxyaporphine///568-21-8///NSC 290957///BRN 0039931///6a-alpha-APORPHIN-1-OL, 2,11-DIMETHOXY-///(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol///4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)-///AC1L1X0T///UNII-60CJ5Z6JA4///Ambap568-21-8///SCHEMBL554836///60CJ5Z6JA4///CHEBI:6066///ZINC174787///LS-21491///PL002582///6aalpha-Aporphin-1-ol, 2,11-dimethoxy-///C09550///5-21-05-00658 (Beilstein Handbook Reference)///6aalpha-Aporphin-1-ol, 2,11-dimethoxy- (8CI)///(9S)-3,15-DIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2(7),3,5,13(17),14-HEXAEN-16-OL///4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)- (9CI)",null,108808,"CHEBI:6066","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6066",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1","RQCOQZNIQLKGTN-ZDUSSCGKSA-N",null,"C09550","http://www.genome.jp/dbget-bin/www_bget?C09550",{"$nulls":3},311.152143532,"Isothebaine","InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3","RQCOQZNIQLKGTN-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1","RQCOQZNIQLKGTN-ZDUSSCGKSA-N",0,1,0,11281,"http://pubchem.ncbi.nlm.nih.gov/compound/11281","chebi","Isothebaine///1-Hydroxy-2,11-dimethoxyaporphine///2,11-Dimethoxy-1-hydroxyaporphine///568-21-8///NSC 290957///BRN 0039931///6a-alpha-APORPHIN-1-OL, 2,11-DIMETHOXY-///(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol///4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)-///AC1L1X0T///UNII-60CJ5Z6JA4///Ambap568-21-8///SCHEMBL554836///60CJ5Z6JA4///CHEBI:6066///ZINC174787///LS-21491///PL002582///6aalpha-Aporphin-1-ol, 2,11-dimethoxy-///C09550///5-21-05-00658 (Beilstein Handbook Reference)///6aalpha-Aporphin-1-ol, 2,11-dimethoxy- (8CI)///(9S)-3,15-DIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2(7),3,5,13(17),14-HEXAEN-16-OL///4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)- (9CI)",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
[334,6.1302582,1816436.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.945926666259766, 2064.4228515625), (73.607597351074219, 2412.791259765625), (75.467277526855469, 2015.7215576171875), (76.577880859375, 2168.558837890625), (78.167610168457031, 2052.701416015625), (84.960563659667969, 4243.71484375), (85.211784362792969, 2618.0419921875), (91.258522033691406, 1918.3837890625), (95.609306335449219, 2670.950439453125), (116.14137268066406, 2099.689453125), (117.05783081054688, 4505.8154296875), (120.04480743408203, 14935.4130859375), (141.66328430175781, 2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXXSQDCDRQNQE-AGRHKRQWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.2312317874e-05,"FQXXSQDCDRQNQE-AGRHKRQWSA-N",30943,"CHEBI:59953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59953","The trialkylammonium ion resulting from the protonation of the amino group of thebaine.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",{"$nulls":6},311.152143532,"Thebain","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",0,1,0,8270,"http://pubchem.ncbi.nlm.nih.gov/compound/8270","chebi","Thebain///(-)-Thebaine///AC1L1QMT///Oprea1_490903///ZINC100771624///(5|A)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan",null,30943,"CHEBI:59953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59953","The trialkylammonium ion resulting from the protonation of the amino group of thebaine.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",{"$nulls":6},311.152143532,"Thebain","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",0,1,0,8270,"http://pubchem.ncbi.nlm.nih.gov/compound/8270","chebi","Thebain///(-)-Thebaine///AC1L1QMT///Oprea1_490903///ZINC100771624///(5|A)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
[334,6.1302582,1816436.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.945926666259766, 2064.4228515625), (73.607597351074219, 2412.791259765625), (75.467277526855469, 2015.7215576171875), (76.577880859375, 2168.558837890625), (78.167610168457031, 2052.701416015625), (84.960563659667969, 4243.71484375), (85.211784362792969, 2618.0419921875), (91.258522033691406, 1918.3837890625), (95.609306335449219, 2670.950439453125), (116.14137268066406, 2099.689453125), (117.05783081054688, 4505.8154296875), (120.04480743408203, 14935.4130859375), (141.66328430175781, 2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXXSQDCDRQNQE-AGRHKRQWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.2312317874e-05,"FQXXSQDCDRQNQE-AGRHKRQWSA-N",30943,"CHEBI:59953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59953","The trialkylammonium ion resulting from the protonation of the amino group of thebaine.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",{"$nulls":6},311.152143532,"Thebain","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",0,1,0,8270,"http://pubchem.ncbi.nlm.nih.gov/compound/8270","chebi","Thebain///(-)-Thebaine///AC1L1QMT///Oprea1_490903///ZINC100771624///(5|A)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan",null,30943,"CHEBI:59953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59953","The trialkylammonium ion resulting from the protonation of the amino group of thebaine.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",{"$nulls":6},311.152143532,"Thebain","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1","FQXXSQDCDRQNQE-AGRHKRQWSA-N",0,1,0,8270,"http://pubchem.ncbi.nlm.nih.gov/compound/8270","chebi","Thebain///(-)-Thebaine///AC1L1QMT///Oprea1_490903///ZINC100771624///(5|A)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
[334,6.1302582,1816436.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.945926666259766, 2064.4228515625), (73.607597351074219, 2412.791259765625), (75.467277526855469, 2015.7215576171875), (76.577880859375, 2168.558837890625), (78.167610168457031, 2052.701416015625), (84.960563659667969, 4243.71484375), (85.211784362792969, 2618.0419921875), (91.258522033691406, 1918.3837890625), (95.609306335449219, 2670.950439453125), (116.14137268066406, 2099.689453125), (117.05783081054688, 4505.8154296875), (120.04480743408203, 14935.4130859375), (141.66328430175781, 2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXXSQDCDRQNQE-VMDGZTHMSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.2312317874e-05,"FQXXSQDCDRQNQE-VMDGZTHMSA-N",30901,"CHEBI:9519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9519",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",{"$nulls":3},311.152143532,"THEBAINE","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",0,1,0,5324289,"http://pubchem.ncbi.nlm.nih.gov/compound/5324289","chebi","THEBAINE///Paramorphine///3-O-Methyl-oripavin///115-37-7///UNII-2P9MKG8GX7///Thebain///CHEBI:9519///4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien///DEA No. 9333///(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien///EINECS 204-084-1///NCGC00160239-01///DSSTox_CID_26099///DSSTox_RID_81337///DSSTox_GSID_46099///(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan///3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan///Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-///CAS-115-37-7///Thenaine///NCGC00247709-01///2P9MKG8GX7///SCHEMBL37580///T2019_SIGMA///CHEMBL403893///STOCK1N-54066///FQXXSQDCDRQNQE-VMDGZTHMSA-N///Tox21_111751///Tox21_112863///DNC008419///ZINC53199482///AKOS003672654///AN-5352///LS-92171///PL001429///FT-0631658///C06173///Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)-///(1S,5R,13R)-10,14-DIMETHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0(1),(1)(3).0?,(1)?.0?,(1)?]OCTADECA-7(18),8,10,14,16-PENTAENE",null,30901,"CHEBI:9519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9519",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",{"$nulls":3},311.152143532,"THEBAINE","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",0,1,0,5324289,"http://pubchem.ncbi.nlm.nih.gov/compound/5324289","chebi","THEBAINE///Paramorphine///3-O-Methyl-oripavin///115-37-7///UNII-2P9MKG8GX7///Thebain///CHEBI:9519///4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien///DEA No. 9333///(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien///EINECS 204-084-1///NCGC00160239-01///DSSTox_CID_26099///DSSTox_RID_81337///DSSTox_GSID_46099///(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan///3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan///Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-///CAS-115-37-7///Thenaine///NCGC00247709-01///2P9MKG8GX7///SCHEMBL37580///T2019_SIGMA///CHEMBL403893///STOCK1N-54066///FQXXSQDCDRQNQE-VMDGZTHMSA-N///Tox21_111751///Tox21_112863///DNC008419///ZINC53199482///AKOS003672654///AN-5352///LS-92171///PL001429///FT-0631658///C06173///Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)-///(1S,5R,13R)-10,14-DIMETHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0(1),(1)(3).0?,(1)?.0?,(1)?]OCTADECA-7(18),8,10,14,16-PENTAENE",null,1393,"WT","WaterND",-720787.11162,214999.78051,-3.35250161609,0.0153716638371,"334.1394@6.25",0.174598975469,6.25]
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2218.27783203125), (145.33999633789062, 2306.578857421875), (148.04035949707031, 2341.79150390625), (184.17276000976562, 2416.84375), (188.14393615722656, 2375.786376953125), (190.06593322753906, 22313.736328125), (201.95759582519531, 2602.334716796875), (204.080322265625, 3054.977783203125), (217.07640075683594, 54202.39453125), (218.08445739746094, 46286.328125), (219.09031677246094, 2985.135009765625), (227.97908020019531, 2349.16943359375), (231.09255981445312, 4991.86328125), (235.08700561523438, 13106.3193359375), (242.08505249023438, 4781.0458984375), (256.08734130859375, 3570.601318359375), (293.10714721679688, 2848.450927734375), (305.1083984375, 3686.095458984375), (306.11456298828125, 14983.6650390625), (307.1214599609375, 10520.6103515625), (317.106689453125, 4059.3310546875), (318.11038208007812, 3640.7890625), (332.11929321289062, 82506.078125), (333.12591552734375, 41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FQXXSQDCDRQNQE-VMDGZTHMSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.2312317874e-05,"FQXXSQDCDRQNQE-VMDGZTHMSA-N",30901,"CHEBI:9519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9519",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",{"$nulls":3},311.152143532,"THEBAINE","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",0,1,0,5324289,"http://pubchem.ncbi.nlm.nih.gov/compound/5324289","chebi","THEBAINE///Paramorphine///3-O-Methyl-oripavin///115-37-7///UNII-2P9MKG8GX7///Thebain///CHEBI:9519///4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien///DEA No. 9333///(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien///EINECS 204-084-1///NCGC00160239-01///DSSTox_CID_26099///DSSTox_RID_81337///DSSTox_GSID_46099///(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan///3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan///Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-///CAS-115-37-7///Thenaine///NCGC00247709-01///2P9MKG8GX7///SCHEMBL37580///T2019_SIGMA///CHEMBL403893///STOCK1N-54066///FQXXSQDCDRQNQE-VMDGZTHMSA-N///Tox21_111751///Tox21_112863///DNC008419///ZINC53199482///AKOS003672654///AN-5352///LS-92171///PL001429///FT-0631658///C06173///Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)-///(1S,5R,13R)-10,14-DIMETHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0(1),(1)(3).0?,(1)?.0?,(1)?]OCTADECA-7(18),8,10,14,16-PENTAENE",null,30901,"CHEBI:9519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9519",null,"C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",null,"C06173","http://www.genome.jp/dbget-bin/www_bget?C06173",{"$nulls":3},311.152143532,"THEBAINE","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3","FQXXSQDCDRQNQE-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","FQXXSQDCDRQNQE-VMDGZTHMSA-N",0,1,0,5324289,"http://pubchem.ncbi.nlm.nih.gov/compound/5324289","chebi","THEBAINE///Paramorphine///3-O-Methyl-oripavin///115-37-7///UNII-2P9MKG8GX7///Thebain///CHEBI:9519///4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien///DEA No. 9333///(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien///EINECS 204-084-1///NCGC00160239-01///DSSTox_CID_26099///DSSTox_RID_81337///DSSTox_GSID_46099///(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan///3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan///Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-///CAS-115-37-7///Thenaine///NCGC00247709-01///2P9MKG8GX7///SCHEMBL37580///T2019_SIGMA///CHEMBL403893///STOCK1N-54066///FQXXSQDCDRQNQE-VMDGZTHMSA-N///Tox21_111751///Tox21_112863///DNC008419///ZINC53199482///AKOS003672654///AN-5352///LS-92171///PL001429///FT-0631658///C06173///Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)-///(1S,5R,13R)-10,14-DIMETHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0(1),(1)(3).0?,(1)?.0?,(1)?]OCTADECA-7(18),8,10,14,16-PENTAENE",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
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41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUYQEGNOQLRQAQ-CQSZACIVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.44612175878e-05,"WUYQEGNOQLRQAQ-CQSZACIVSA-N",137569,"CHEBI:42","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42","An  isoquinoline alkaloid isolated from Berberis coletioides.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",null,"C09611","http://www.genome.jp/dbget-bin/www_bget?C09611",{"$nulls":3},311.152143532,"(+)-Pronuciferine","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3","WUYQEGNOQLRQAQ-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",0,1,0,200480,"http://pubchem.ncbi.nlm.nih.gov/compound/200480","chebi","(+)-Pronuciferine///Milthanthine///Pronuciferin///Pronuciferine///N-Methylstepharine///N,O-Dimethylcrotonosine///CHEBI:42///2128-60-1///(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one///Spiro(2,5-cyclohexadiene-1,7'-1'H-cyclopent(ij)isoquinolin)-4-one, 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coletioides.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",null,"C09611","http://www.genome.jp/dbget-bin/www_bget?C09611",{"$nulls":3},311.152143532,"(+)-Pronuciferine","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3","WUYQEGNOQLRQAQ-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",0,1,0,200480,"http://pubchem.ncbi.nlm.nih.gov/compound/200480","chebi","(+)-Pronuciferine///Milthanthine///Pronuciferin///Pronuciferine///N-Methylstepharine///N,O-Dimethylcrotonosine///CHEBI:42///2128-60-1///(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one///Spiro(2,5-cyclohexadiene-1,7'-1'H-cyclopent(ij)isoquinolin)-4-one, 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41423.4140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUYQEGNOQLRQAQ-CQSZACIVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.44612175878e-05,"WUYQEGNOQLRQAQ-CQSZACIVSA-N",137569,"CHEBI:42","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42","An  isoquinoline alkaloid isolated from Berberis 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coletioides.","C19H21NO3",{"$nulls":3},"InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",null,"C09611","http://www.genome.jp/dbget-bin/www_bget?C09611",{"$nulls":3},311.152143532,"(+)-Pronuciferine","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3","WUYQEGNOQLRQAQ-UHFFFAOYSA-N","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1","WUYQEGNOQLRQAQ-CQSZACIVSA-N",0,1,0,200480,"http://pubchem.ncbi.nlm.nih.gov/compound/200480","chebi","(+)-Pronuciferine///Milthanthine///Pronuciferin///Pronuciferine///N-Methylstepharine///N,O-Dimethylcrotonosine///CHEBI:42///2128-60-1///(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one///Spiro(2,5-cyclohexadiene-1,7'-1'H-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-///UNII-860X46GII1///AC1L44G7///CHEMBL237766///WUYQEGNOQLRQAQ-CQSZACIVSA-N///860X46GII1///Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-///NSC628007///ZINC19884527///NSC-628007///NCI60_009013///PL050378///LS-145951///C09611///(4'R)-10',11'-DIMETHOXY-5'-METHYL-5'-AZASPIRO[CYCLOHEXANE-1,2'-TRICYCLO[6.3.1.0?,(1)(2)]DODECANE]-1'(11'),2,5,8'(12'),9'-PENTAEN-4-ONE",null,1290,"WT","WaterND",-587400.835287,193303.791344,-3.03874451298,0.0228396916571,"334.1395@6.31",0.196158457173,6.31]
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