552513

Source:http://linkedlifedata.com/resource/chembl/compound/552513

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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:663667
chemicalCompound:standardIn...	InChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-17-18(15)16(20)14-22-17;/h5,7-10,14H,12-13H2,1-4H3;1H/b7-5+;
chemicalCompound:standardIn...	VQSNVJYBRJRPRW-GZOLSCHFSA-N
chemicalCompound:canonicalS...	Cl.CN(C\C=C\C#CC(C)(C)C)Cc1cccc2scc(Cl)c12
chemicalCompound:molecularF...	C19H23Cl2NS
chemicalCompound:moleculeId	552513
chemicalCompound:mwFreebase	331.903
chemicalCompound:alogp	5.953
chemicalCompound:hba	1
chemicalCompound:hbd	0
chemicalCompound:psa	31.47
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	6.309
chemicalCompound:acdLogD	6.25
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	368.364
chemicalCompound:acdMostBpk...	6.569
chemicalCompound:chemblId	CHEMBL539314
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:652513
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:931364, activity:931365, activity:931366, activity:931367, activity:931368, activity:931369