781532

Source:http://linkedlifedata.com/resource/chembl/compound/781532

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:29097
chemicalCompound:standardIn...	InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);21H;21H2
chemicalCompound:standardIn...	YVNAYSHNIILOJS-UHFFFAOYSA-N
chemicalCompound:canonicalS...	O.O.Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
chemicalCompound:molecularF...	C20H28Cl3N3O3
chemicalCompound:moleculeId	781532
chemicalCompound:mwFreebase	355.861
chemicalCompound:alogp	4.76
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	48.39
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.428
chemicalCompound:acdLogP	3.126
chemicalCompound:acdLogD	0.952
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	464.814
chemicalCompound:acdMostBpk...	5.623
chemicalCompound:chemblId	CHEMBL1357648
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:881532
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:50652
chemicalCompound:activity	activity:3928492, activity:4117631, activity:4519682, activity:4663442, activity:4986135, activity:5776349, activity:5863741, activity:6715928, activity:7297403, activity:7561674, activity:7564190, activity:9347064