631

Source:http://linkedlifedata.com/resource/chembl/compound/631

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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/C21H27N3O2S3/c1-13-10-18-16(20(2,3)12-21(4,5)28-18)11-17(13)24-19(27)23-14-6-8-15(9-7-14)29(22,25)26/h6-11H,12H2,1-5H3,(H2,22,25,26)(H2,23,24,27)
chemicalCompound:standardIn...	JXHVRXRRSSBGPY-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cc1cc2SC(C)(C)CC(C)(C)c2cc1\N=C(/S)\Nc3ccc(cc3)S(=O)(=O)N
chemicalCompound:molecularF...	C21 H27 N3 O2 S3
chemicalCompound:moleculeId	631
chemicalCompound:mwFreebase	449.653
chemicalCompound:alogp	5.111
chemicalCompound:hba	6
chemicalCompound:hbd	3
chemicalCompound:psa	157.03
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-1.183
chemicalCompound:acdLogP	4.343
chemicalCompound:acdLogD	1.866
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	449.653
chemicalCompound:acdMostBpk...	10.837
chemicalCompound:chemblId	CHEMBL6499
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100631
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:1056104, activity:1056105, activity:1056106, activity:1056107, activity:1056108, activity:1056109