552190

Source:http://linkedlifedata.com/resource/chembl/compound/552190

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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:2580
chemicalCompound:standardIn...	InChI=1S/C21H19N3O3S.BrH/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;/h3-13,24H,1-2H3,(H,22,23);1H
chemicalCompound:standardIn...	ORNYSFFJCBCUPL-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Br.COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24
chemicalCompound:molecularF...	C21H20BrN3O3S
chemicalCompound:moleculeId	552190
chemicalCompound:mwFreebase	393.459
chemicalCompound:alogp	3.797
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	88.7
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	8.554
chemicalCompound:acdLogP	3.323
chemicalCompound:acdLogD	3.218
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	474.371
chemicalCompound:acdMostBpk...	7.886
chemicalCompound:chemblId	CHEMBL540070
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:652190
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:419567, activity:419568, activity:419569, activity:419570, activity:419571, activity:419572