68

Source:http://linkedlifedata.com/resource/chembl/compound/68

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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/C21H24N6O3/c1-29-17-12-15-16(13-18(17)30-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(28)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,28)(H2,22,24,25)
chemicalCompound:standardIn...	LWEWMCLJACLWLE-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)Nc4ccccc4
chemicalCompound:molecularF...	C21 H24 N6 O3
chemicalCompound:moleculeId	68
chemicalCompound:mwFreebase	408.454
chemicalCompound:alogp	2
chemicalCompound:hba	7
chemicalCompound:hbd	2
chemicalCompound:psa	105.84
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.942
chemicalCompound:acdLogP	2.247
chemicalCompound:acdLogD	2.182
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	408.454
chemicalCompound:acdMostBpk...	6.529
chemicalCompound:chemblId	CHEMBL6218
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100068
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:335088, activity:335089