112

Source:http://linkedlifedata.com/resource/chembl/compound/112

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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/C22H25N5O4/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25)
chemicalCompound:standardIn...	NRCCKHYOMABEPC-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)COc4ccccc4
chemicalCompound:molecularF...	C22 H25 N5 O4
chemicalCompound:moleculeId	112
chemicalCompound:mwFreebase	423.465
chemicalCompound:alogp	1.927
chemicalCompound:hba	8
chemicalCompound:hbd	1
chemicalCompound:psa	103.04
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	2.078
chemicalCompound:acdLogD	2.024
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	423.465
chemicalCompound:acdMostBpk...	6.524
chemicalCompound:chemblId	CHEMBL6366
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100112
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:314715, activity:314716