500417

Source:http://linkedlifedata.com/resource/chembl/compound/500417

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C22H25N3O3S/c1-12(19-17(26)4-2-16-3-5-18(27)28-20(16)19)24-25-21(29)23-22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15,26H,6-11H2,1H3,(H2,23,25,29)/b24-12+
chemicalCompound:standardIn...	JCGIOQDIGGMRMO-WYMPLXKRSA-N
chemicalCompound:canonicalS...	C\C(=N/NC(=S)NC12CC3CC(CC(C3)C1)C2)\c4c(O)ccc5C=CC(=O)Oc45
chemicalCompound:molecularF...	C22H25N3O3S
chemicalCompound:moleculeId	500417
chemicalCompound:mwFreebase	411.517
chemicalCompound:alogp	4.182
chemicalCompound:hba	5
chemicalCompound:hbd	3
chemicalCompound:psa	115.04
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	6.516
chemicalCompound:acdLogP	5.247
chemicalCompound:acdLogD	3.965
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	411.517
chemicalCompound:acdMostBpk...	0.942
chemicalCompound:chemblId	CHEMBL487712
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:600417
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:2307660, activity:2307667