94

Source:http://linkedlifedata.com/resource/chembl/compound/94

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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/C24H28N8O2S2/c1-33-19-13-17-18(14-20(19)34-2)28-22(29-21(17)25)30-7-9-31(10-8-30)23(35)26-15-3-5-16(6-4-15)27-24(36)32-11-12-32/h3-6,13-14H,7-12H2,1-2H3,(H,26,35)(H,27,36)(H2,25,28,29)
chemicalCompound:standardIn...	ZDTUYWZUJAPFKV-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)\C(=N\c4ccc(NC(=S)N5CC5)cc4)\S
chemicalCompound:molecularF...	C24 H28 N8 O2 S2
chemicalCompound:moleculeId	94
chemicalCompound:mwFreebase	524.661
chemicalCompound:alogp	4.321
chemicalCompound:hba	10
chemicalCompound:hbd	3
chemicalCompound:psa	175.03
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-1.314
chemicalCompound:acdLogP	1.44
chemicalCompound:acdLogD	-0.979
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	524.661
chemicalCompound:acdMostBpk...	11.777
chemicalCompound:chemblId	CHEMBL6302
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100094
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:319526, activity:319527