153322

Source:http://linkedlifedata.com/resource/chembl/compound/153322

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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/C36H36N2O4S/c1-23-17-29-32(42-22-27-14-13-26(20-37-27)25-10-6-5-7-11-25)16-15-30-33(29)34(43-23)31(19-36(2,3)35(39)40)38(30)21-24-9-8-12-28(18-24)41-4/h5-16,18,20,23H,17,19,21-22H2,1-4H3,(H,39,40)
chemicalCompound:standardIn...	RBBJYTRZLITXEF-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cccc(Cn2c(CC(C)(C)C(=O)O)c3SC(C)Cc4c(OCc5ccc(cn5)c6ccccc6)ccc2c34)c1
chemicalCompound:molecularF...	C36 H36 N2 O4 S
chemicalCompound:moleculeId	153322
chemicalCompound:mwFreebase	592.747
chemicalCompound:alogp	7.91
chemicalCompound:hba	6
chemicalCompound:hbd	1
chemicalCompound:psa	98.88
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	4.701
chemicalCompound:acdLogP	7.371
chemicalCompound:acdLogD	4.71
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	592.747
chemicalCompound:acdMostBpk...	3.637
chemicalCompound:chemblId	CHEMBL96767
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:253322
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:1182838, activity:1182839