551331

Source:http://linkedlifedata.com/resource/chembl/compound/551331

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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:293287
chemicalCompound:standardIn...	InChI=1S/C20H20N2O2.ClH/c1-21-10-6-15(7-11-21)19-17-13-16(20(23)24)5-4-14(17)8-12-22-9-2-3-18(19)22;/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,24);1H
chemicalCompound:standardIn...	AJLWNYMNYXUROQ-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.CN1CCC(=C2c3cc(ccc3C=Cn4cccc24)C(=O)O)CC1
chemicalCompound:molecularF...	C20H21ClN2O2
chemicalCompound:moleculeId	551331
chemicalCompound:mwFreebase	320.385
chemicalCompound:alogp	0.08
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	45.47
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.988
chemicalCompound:acdLogP	5.386
chemicalCompound:acdLogD	2.882
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	356.846
chemicalCompound:acdMostBpk...	9.171
chemicalCompound:chemblId	CHEMBL539780
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:651331
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:102104, activity:102105, activity:102106, activity:102107, activity:102108, activity:102109, activity:102110, activity:102111, activity:102112, activity:102113, activity:102114, activity:102115