[{"title":"InChIKey","format":"CALCULATED","name":"inchikey","tags":["category-Structure"],"description":"Calculates Standard InChIKey"},{"title":"Stereo [Parent]","format":"CALCULATED","name":"stereoParent","tags":["category-Structure"],"description":"Stereo designations (R/S) of stereocenters for parent salt-stripped structure."},{"title":"Stereocenter Count","format":"CALCULATED","name":"stereoCount","tags":["category-Structure"],"description":"Count of stereocenters in format \u003ctotal sites\u003e,\u003cassigned sites\u003e. For example, a structure with 1 possible stereocenter, where that center is undefined would return \"1,0\""},{"title":"SMILES","format":"CALCULATED","name":"smiles","tags":["category-Structure"],"description":"Calculates SMILES representation for structure"},{"title":"Layered Hashes","format":"CALCULATED","name":"hash","tags":["category-Structure"],"description":"Calculates layered hash of structure."},{"title":"Pubchem CID","format":"LOOKUP","name":"cid","tags":["category-Annotations"],"description":"Pubchem CID for the structure, matched based on InChIKey."},{"title":"ChEMBL","format":"LOOKUP","name":"chembl","tags":["category-Annotations"],"description":"ChEMBL id for the structure, matched based on InChIKey."},{"title":"ChEBI","format":"LOOKUP","name":"chebi","tags":["category-Annotations"],"description":"ChEBI id for the structure, matched based on InChIKey."},{"title":"FuzzyMatchDatasourceCalculator","format":"LOOKUP","name":"approx","tags":["category-utility"],"description":"Search for chemical names that are close but not exact matches"},{"title":"Exact Molecular Mass","format":"CALCULATED","name":"molExactMass","tags":["category-Structure"],"description":"Calculates exact molecular mass"},{"title":"CNS score","format":"CALCULATED","name":"cns","tags":["category-Calculations"],"description":"CNS penetration score based on physical properties"},{"title":"Hydrogen Bond Donors","format":"CALCULATED","name":"hbd","tags":["category-Calculations"],"description":"Hydrogen Bond Donor Count at pH 3.0 using ChemAxon software"},{"title":"Hydrogen Bond Acceptors","format":"CALCULATED","name":"hba","tags":["category-Calculations"],"description":"Hydrogen Bond Acceptor Count at pH 3.0 using ChemAxon software"},{"title":"TPSA","format":"CALCULATED","name":"tpsa","tags":["category-Calculations"],"description":"Total Polar Surface Area"},{"title":"LogP","format":"CALCULATED","name":"logp","tags":["category-Calculations"],"description":"LogP"},{"title":"LogD","format":"CALCULATED","name":"logd","tags":["category-Calculations"],"description":"LogD"},{"title":"Rotatable Bonds","format":"CALCULATED","name":"rbc","tags":["category-Structure"],"description":"Count of rotatable bonds"},{"title":"SSSR Count","format":"CALCULATED","name":"sssr","tags":["category-Structure"],"description":"SSSR Count"},{"title":"Lead-like Violations","format":"CALCULATED","name":"lead","tags":["category-Calculations"],"description":"Lead-like filter violations. Returns the violations of the lead-like filter."},{"title":"Drug-like Violations","format":"CALCULATED","name":"drug","tags":["category-Calculations"],"description":"Drug-like filter violations. Returns the violations of the drug-like filter."},{"title":"Most Basic pKa","format":"CALCULATED","name":"mbpka","tags":["category-Calculations"],"description":"Most Basic pKa (highest pH at which molecule will be positively charged 50% of the time)"},{"title":"Lychi","format":"CALCULATED","name":"lychi","tags":["category-Structure"],"description":"Calculates Lychi 4-layer hash of structure."},{"title":"Lychi [Parent]","format":"CALCULATED","name":"lychiParent","tags":["category-Structure"],"description":"Calculates Lychi 4-layer hash of structure after selecting the largest disconnected moiety (salt-stripping)."},{"title":"Lychi Layer 1","format":"CALCULATED","name":"lychi1","tags":["category-Structure"],"description":"Lychi Layer 1 (atom insensitive)"},{"title":"Lychi Layer 2","format":"CALCULATED","name":"lychi2","tags":["category-Structure"],"description":"Lychi Layer 2 (bond insensitive)"},{"title":"Lychi Layer 3","format":"CALCULATED","name":"lychi3","tags":["category-Structure"],"description":"Lychi Layer 3 (stereo insensitive)"},{"title":"Lychi Layer 4","format":"CALCULATED","name":"lychi4","tags":["category-Structure"],"description":"Lychi Layer 4 (stereo sensitive)"},{"title":"PAINS Filters","format":"CALCULATED","name":"pains","tags":["category-Structure"],"description":"Calculates any patterns that are PAINS problems"},{"title":"Exact Molecular Mass [Parent]","format":"CALCULATED","name":"molExactMassParent","tags":["category-Structure"],"description":"Calculates exact molecular mass for parent salt-stripped structure."},{"title":"Molecular Formula [Parent]","format":"CALCULATED","name":"molFormParent","tags":["category-Structure"],"description":"Calculates Molecular Formula for parent salt-stripped structure."},{"title":"Molecular Formula","format":"CALCULATED","name":"molForm","tags":["category-Structure"],"description":"Calculates Molecular Formula"},{"title":"Molecular Weight","format":"CALCULATED","name":"molWeight","tags":["category-Structure"],"description":"Calculates Molecular Weight"},{"title":"Molecular Weight [Parent]","format":"CALCULATED","name":"molWeightParent","tags":["category-Structure"],"description":"Calculates Molecular Weight for parent salt-stripped structure."},{"title":"SMILES [Parent]","format":"CALCULATED","name":"smilesParent","tags":["category-Structure"],"description":"Calculates SMILES representation for parent salt-stripped structure."},{"title":"Salt SMILES","format":"CALCULATED","name":"smallestMoietySmiles","tags":["category-Structure"],"description":"Calculates SMILES for the smallest disconnected fragment (sometimes called a moiety by convention)."},{"title":"Salt Name","format":"LOOKUP","name":"smallestMoietyName","tags":["category-Structure"],"description":"Calculates name for the smallest disconnected fragment (sometimes called a moiety by convention). This is meant to be the \u0027salt\u0027 name."},{"title":"Salt Count","format":"CALCULATED","name":"smallestMoietyCount","tags":["category-Structure"],"description":"Calculates number of repeats for the smallest disconnected fragment (sometimes called a moiety by convention). This is usually the same as the \u0027salt\u0027 count."},{"title":"Image URL","format":"CALCULATED","name":"img","tags":["category-Structure"],"description":"Calculates a URL for viewing an image of the structure."},{"title":"NCATS Predictor Target","format":"LOOKUP","name":"predictorTarget","tags":["category-Annotations"],"description":"Returns the best predicted target and -Log(IC50) using NCATS Predictor."},{"title":"NCATS Predictor Models","format":"LOOKUP","name":"predictor","tags":["category-Annotations"],"description":"Returns applicable NCATS Predictor models and their predicted values for a supplied structure."},{"title":"Tautomers","format":"CALCULATED","name":"tautomers","tags":["category-Structure"],"description":"Calculates tautomers for given structure."},{"title":"FASTMAP Embedding","format":"CALCULATED","name":"fastmap","tags":["category-Calculations"],"description":"Embed structures into n-dimensional space using fastmap algorithm","parameters":{"basis":["DENOVO","MIPE"],"metric":["TANIMOTO","HAMMING"],"fingerprint":["JCHEM","PATH","ECFP"]}},{"title":"FDA UNII Code","format":"LOOKUP","name":"unii","tags":["category-Annotations"],"description":"Lookup UNII code from FDA sources."},{"title":"Highest Development Phase","format":"LOOKUP","name":"devphase","tags":["category-Annotations"],"description":"Fetch highest development phase from Inxight Drugs"},{"title":"Substance Description","format":"LOOKUP","name":"description","tags":["category-Annotations"],"description":"Fetch description of substance from stitcher"},{"title":"Substance primary MOA","format":"LOOKUP","name":"moa","tags":["category-Annotations"],"description":"Fetch primary MOA of substance from stitcher"},{"title":"DrugBank primary MOA","format":"LOOKUP","name":"drugbankmoa","tags":["category-Annotations"],"description":"Fetch DrugBank-annotated MOA of substance from stitcher"},{"title":"NPC primary MOA","format":"LOOKUP","name":"npcmoa","tags":["category-Annotations"],"description":"Fetch NPC-annotated MOA of substance from stitcher"},{"title":"Target geneIDs","format":"LOOKUP","name":"stitch_target","tags":["category-Annotations"],"description":"GeneID stitcher target"},{"title":"Target (Human) geneIDs","format":"LOOKUP","name":"stitch_target_human","tags":["category-Annotations"],"description":"GeneID stitcher human target"},{"title":"Primary Targets","format":"LOOKUP","name":"ptargets","tags":["category-Annotations"],"description":"Fetch primary target IDs for a compound"},{"title":"SP3 Carbon Fraction","format":"CALCULATED","name":"sp3f","tags":["category-Structure"],"description":"Fraction (from 0 to 1) of carbons which are in SP3 hybridization state. If 0 carbons, returns 0."},{"title":"SP3/(SP3+SP2) Carbon Fraction","format":"CALCULATED","name":"sp3sp2f","tags":["category-Structure"],"description":"Fraction (from 0 to 1) of carbon atoms found in SP3 among all sp2+sp3 carbons."},{"title":"CAS Registry Number","format":"LOOKUP","name":"cas","tags":["category-Annotations"],"description":"CAS registry number as obtained from FDA GSRS records."},{"title":"Preferred Term (FDA)","format":"LOOKUP","name":"pt","tags":["category-Annotations"],"description":"FDA GSRS preferred term for substance record."},{"title":"Names (FDA)","format":"LOOKUP","name":"names","tags":["category-Annotations"],"description":"FDA GSRS list of names for record."},{"title":"Set Lookup:DEA","format":"SUPPLIER","name":"dea","tags":["category-Supplier"],"description":"Lookup structure in DEA set"},{"title":"Set Lookup:DEA[URL]","format":"SUPPLIER_LINK","name":"dea(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in DEA set, returns URL"},{"title":"Set Lookup:TORONTO","format":"SUPPLIER","name":"toronto","tags":["category-Supplier"],"description":"Lookup structure in TORONTO set"},{"title":"Set Lookup:TORONTO[URL]","format":"SUPPLIER_LINK","name":"toronto(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in TORONTO set, returns URL"},{"title":"Set Lookup:TOCRIS","format":"SUPPLIER","name":"tocris","tags":["category-Supplier"],"description":"Lookup structure in TOCRIS set"},{"title":"Set Lookup:TOCRIS[URL]","format":"SUPPLIER_LINK","name":"tocris(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in TOCRIS set, returns URL"},{"title":"Set Lookup:AXON","format":"SUPPLIER","name":"axon","tags":["category-Supplier"],"description":"Lookup structure in AXON set"},{"title":"Set Lookup:AXON[URL]","format":"SUPPLIER_LINK","name":"axon(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in AXON set, returns URL"},{"title":"Set Lookup:DEA_SCHED","format":"SUPPLIER","name":"dea_sched","tags":["category-Supplier"],"description":"Lookup structure in DEA_SCHED set"},{"title":"Set Lookup:DEA_SCHED[URL]","format":"SUPPLIER_LINK","name":"dea_sched(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in DEA_SCHED set, returns URL"},{"title":"Set Lookup:SANTA_CRUZ","format":"SUPPLIER","name":"santa_cruz","tags":["category-Supplier"],"description":"Lookup structure in SANTA_CRUZ set"},{"title":"Set Lookup:SANTA_CRUZ[URL]","format":"SUPPLIER_LINK","name":"santa_cruz(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in SANTA_CRUZ set, returns URL"},{"title":"Set Lookup:SELLECK","format":"SUPPLIER","name":"selleck","tags":["category-Supplier"],"description":"Lookup structure in SELLECK set"},{"title":"Set Lookup:SELLECK[URL]","format":"SUPPLIER_LINK","name":"selleck(URL)","tags":["category-SupplierURL"],"description":"Lookup structure in SELLECK set, returns URL"}]