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{"sheet":"Feuille 1","index":0,"n_rows":78,"n_cols":2,"rows_kept":78}
["Natural product feature","Field name in MongoDB - uniqueNaturalProduct collection"]
["COCONUT identifier","coconut_id"]
["List of SMILES with stereochemistry and their provenance","absolute_smiles"]
["AlogP (Ghose-Crippen LogKow)","alogp"]
["AlogP2","alogp2"]
["AMR - molar refractivity","amralogp"]
["Annotation level of the NP (from 1 to 5)","annotationLevel"]
["BCUT decriptor (Eigenvalue based)","bcutDescriptor"]
["Bon number in the NP","bond_count"]
["BPol descriptor","bpol"]
["CAS number","cas"]
["List of literature DOIs mentioning the NP","citationDOI"]
["Boolean - if the molecule contains linear sugars","contains_linear_sugars"]
["Boolean - if the molecule contains circular sugars","contains_ring_sugars"]
["Boolean - if the molecule contains sugar moieties","contains_sugar"]
["deepSMILES","deep_smiles"]
["Eccentric Connectivity Index Descriptor","eccentricConnectivityIndexDescriptor"]
["List of tl Functional Groups","ertlFuntionalFragments"]
["List of Ertl Functional Groups in pseudo SMILES","ertlFunctionalFragmentsPseudoSmiles"]
["FMF descriptor","fmfDescriptor"]
["List of data sources containing the NP","found_in_databases"]
["Fragment complexity descriptor","fragmentComplexityDescriptor"]
["List of circular fragments (molecular signatures) of the deglycosylated NP","fragments"]
["List of circular fragments (molecular signatures) of the whole NP","fragmentsWithSugar"]
["Fractional CSP3 Descriptor (non-flatness of a molecule)","fsp3"]
["List of continents and regions where the organism producing the NP is found","geoLocation"]
["Gravitational index descriptor (heavy atoms only)","gravitationalIndexHeavyAtoms"]
["Hydrogen bond acceptor count","hBondAcceptorCount"]
["Hydrogen bond donor count","hBondDonorCount"]
["Number of heavy atoms in the NP","heavy_atom_number"]
["Hybridization Ratio Descriptor (fraction of sp3 carbons to sp2 carbons)","hybridizationRatioDescriptor"]
["InChI (without stereochemistry)","inchi"]
["InChI key","inchikey"]
["IUPAC name ","iupac_name"]
["First kappa shape index","kappaShapeIndex1"]
["Second kappa shape index","kappaShapeIndex2"]
["Third kappa shape index","kappaShapeIndex3"]
["Number of failures in the Lipinski rule of 5","lipinskiRuleOf5Failures"]
["LogP descriptor (Mannhold version)","manholdlogp"]
["Maximal number of rings in the NP","max_number_of_rings"]
["Minimal number of rings in the NP","min_number_of_rings"]
["Molecular formula","molecular_formula"]
["Molecular weight","molecular_weight"]
["Murcko Framework","murcko_framework"]
["Official name (when available)","name"]
["NP-likeness score","npl_score"]
["NP-likeness score computed on the glycosylated molecule","npl_sugar_score"]
["Total number of carbons","number_of_carbons"]
["Total number of nitrogens","number_of_nitrogens"]
["Total number of oxygens","number_of_oxygens"]
["Number of sporo atoms","numberSpiroAtoms"]
["Petitjean Number Descriptor","petitjeanNumber"]
["Petitjean geometrical shape index","petitjeanShapeGeom"]
["Petitjean geometrical shape index","petitjeanShapeTopo"]
["PubChem fingerprint in MongoDB BinData format","pubchemBits"]
["PubChem fingerprint as list of booleans","pubchemFingerprint"]
["SMILES with all hydrogen explicit","smiles"]
["Number of heavy atoms of the deglycosylated moiety","sugar_free_heavy_atom_number"]
["SILES of the deglycosylated moiety","sugar_free_smiles"]
["Total atom number of the deglycosylated moiety","sugar_free_total_atom_number"]
["List of synonym names of the NP","synonyms"]
["List of NCBI taxonomy identifiers of organisms producing the NP","taxid"]
["List of organisms producing the NP in text form","textTaxa"]
["Topological polar surface area descriptor","topoPSA"]
["Total atom count in the NP (incuding hydrogens)","total_atom_number"]
["Fractional polar surface area descriptor","tpsaEfficiency"]
["Unique SMILES (CDK)","unique_smiles"]
["Volume descriptor","vabcDescriptor"]
["Vertex adjacency information","vertexAdjMagnitude"]
["Wiener Path Number","wienerPathNumber"]
["Wiener Polarity Number","wienerPolarityNumber"]
["XLogP descriptor","xlogp"]
["Cross-references to toher chemical ressources","xrefs"]
["Zagreb Index","zagrebIndex"]
["Chemical superclass of the NP computed with ClassyFire","chemicalSuperClass"]
["Chemical class of the NP computed with ClassyFire","chemicalClass"]
["Chemical subclass of the NP computed with ClassyFire","chemicalSubClass"]
["Direct parent in the chemical ontology of the NP computed with ClassyFire","directParentClassification"]