89

Source:http://linkedlifedata.com/resource/chembl/compound/89

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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/C23H24BrN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+
chemicalCompound:standardIn...	MHIHVTNOKUCTSW-VMPITWQZSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)\C=C\c4ccc(Br)cc4
chemicalCompound:molecularF...	C23 H24 Br N5 O3
chemicalCompound:moleculeId	89
chemicalCompound:mwFreebase	498.372
chemicalCompound:alogp	3.308
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	93.81
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	3.427
chemicalCompound:acdLogD	3.373
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	498.372
chemicalCompound:acdMostBpk...	6.524
chemicalCompound:chemblId	CHEMBL6290
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100089
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:320785, activity:320786