96111

Source:http://linkedlifedata.com/resource/chembl/compound/96111

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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/C21H25N3O2S/c1-26-19-7-3-2-6-18(19)24-13-11-23(12-14-24)10-4-5-16-8-9-17-20(15-16)27-21(25)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H,22,25)
chemicalCompound:standardIn...	WTWQUACMZXIMOE-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1ccccc1N2CCN(CCCc3ccc4nc(O)sc4c3)CC2
chemicalCompound:molecularF...	C21 H25 N3 O2 S
chemicalCompound:moleculeId	96111
chemicalCompound:mwFreebase	383.507
chemicalCompound:alogp	4.677
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	77.07
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	-1.132
chemicalCompound:acdLogP	3.642
chemicalCompound:acdLogD	1
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	383.507
chemicalCompound:acdMostBpk...	7.807
chemicalCompound:chemblId	CHEMBL292935
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:196111
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:928874, activity:928875, activity:928876, activity:928877, activity:928878, activity:928879, activity:928880, activity:928881, activity:928882, activity:928883