compound,compound_safe,class,external_np_label,benchmark_role,parent_smiles_for_tools,structure_source
Ixabepilone,Ixabepilone,Positive Control,1,Primary translationally favorable comparator,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,Existing retrospective docking inventory (retained analysis structure)
Topotecan,Topotecan,Positive Control,1,Primary translationally favorable comparator,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,Existing retrospective docking inventory (retained analysis structure)
Omacetaxine,Omacetaxine,Positive Control,1,Primary translationally favorable comparator,COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@]3(C)C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O)OCO4,Existing retrospective docking inventory (retained analysis structure)
Etoposide,Etoposide,Positive Control,1,Primary translationally favorable comparator,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,Existing retrospective docking inventory (retained analysis structure)
Teniposide,Teniposide,Positive Control,1,Primary translationally favorable comparator,COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,Existing retrospective docking inventory (retained analysis structure)
Midostaurin,Midostaurin,Positive Control,1,Primary translationally favorable comparator,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,https://pubchem.ncbi.nlm.nih.gov/compound/9829523
Usnic_acid,Usnic_acid,Negative Control,0,Primary documented-liability anchor,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,Existing retrospective docking inventory (retained analysis structure)
Aristolochic_acid_I,Aristolochic_acid_I,Negative Control,0,Primary documented-liability anchor,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,Existing retrospective docking inventory (retained analysis structure)
Geldanamycin,Geldanamycin,Negative Control,0,Primary documented-liability anchor,COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,https://pubchemlite.lcsb.uni.lu/e/compound/5288382
Senecionine,Senecionine,Negative Control,0,Primary documented-liability anchor,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,Existing retrospective docking inventory (retained analysis structure)
Lasiocarpine,Lasiocarpine,Negative Control,0,Primary documented-liability anchor,C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12,Existing retrospective docking inventory (retained analysis structure)
Retrorsine,Retrorsine,Negative Control,0,Primary documented-liability anchor,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,Existing retrospective docking inventory (retained analysis structure)
Monocrotaline,Monocrotaline,Negative Control,0,Primary documented-liability anchor,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,Existing retrospective docking inventory (retained analysis structure)
Illudin_S,Illudin_S,Negative Control,0,Primary documented-liability anchor,CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2,https://pubchem.ncbi.nlm.nih.gov/compound/344200
Aflatoxin_B1,Aflatoxin_B1,Negative Control,0,Primary documented-liability anchor,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,Existing retrospective docking inventory (retained analysis structure)
