105

Source:http://linkedlifedata.com/resource/chembl/compound/105

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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/C25H27BrN6O4/c1-35-20-13-18-19(14-21(20)36-2)29-25(30-24(18)27)32-11-9-31(10-12-32)23(34)8-5-16-3-6-17(7-4-16)28-22(33)15-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,33)(H2,27,29,30)/b8-5+
chemicalCompound:standardIn...	WIQUTGGWWJYKFM-VMPITWQZSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)\C=C\c4ccc(NC(=O)CBr)cc4
chemicalCompound:molecularF...	C25 H27 Br N6 O4
chemicalCompound:moleculeId	105
chemicalCompound:mwFreebase	555.424
chemicalCompound:alogp	2.357
chemicalCompound:hba	8
chemicalCompound:hbd	2
chemicalCompound:psa	122.91
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	12.198
chemicalCompound:acdLogP	2.764
chemicalCompound:acdLogD	2.713
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	555.424
chemicalCompound:acdMostBpk...	6.524
chemicalCompound:chemblId	CHEMBL6343
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100105
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:319523, activity:319524