598312

Source:http://linkedlifedata.com/resource/chembl/compound/598312

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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/C25H27N3O4S2/c1-31-17-6-13(7-18(32-2)21(17)29)8-19-22(30)27-24(34-19)28-23-26-20(12-33-23)25-9-14-3-15(10-25)5-16(4-14)11-25/h6-8,12,14-16,29H,3-5,9-11H2,1-2H3,(H,26,27,28,30)/b19-8-
chemicalCompound:standardIn...	XABMQLCZOSQQOW-UWVJOHFNSA-N
chemicalCompound:canonicalS...	COc1cc(\C=C\2/S\C(=N/c3nc(cs3)C45CC6CC(CC(C6)C4)C5)\NC2=O)cc(OC)c1O
chemicalCompound:molecularF...	C25H27N3O4S2
chemicalCompound:moleculeId	598312
chemicalCompound:mwFreebase	497.63
chemicalCompound:alogp	4.693
chemicalCompound:hba	7
chemicalCompound:hbd	2
chemicalCompound:psa	146.57
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	6.628
chemicalCompound:acdLogP	5.642
chemicalCompound:acdLogD	4.701
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	497.63
chemicalCompound:acdMostBpk...	2.669
chemicalCompound:chemblId	CHEMBL606914
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:698312
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:3133153, activity:3133165, activity:3133177, activity:3133189, activity:3133201, activity:3133213, activity:3133225, activity:3133237, activity:3133249, activity:3133261, activity:3133273, activity:3133285, activity:3133297, activity:3133309, activity:3133321, activity:3133333, activity:3133352, activity:3133365, activity:3133378, activity:3133391, activity:3133404, activity:3133417, activity:3133430, activity:3133443, activity:3133456, activity:3133469, activity:3133482, activity:3133495, activity:3133508, activity:3133521, activity:3133534, activity:3133547