72615

Source:http://linkedlifedata.com/resource/chembl/compound/72615

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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/C22H18N2O4S/c25-21-19-17(11-12-29-19)23-20(28-21)18(13-15-7-3-1-4-8-15)24-22(26)27-14-16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,24,26)/t18-/m0/s1
chemicalCompound:standardIn...	ZECMHZNEFXHGHV-SFHVURJKSA-N
chemicalCompound:canonicalS...	O=C(N[C@@H](Cc1ccccc1)C2=Nc3ccsc3C(=O)O2)OCc4ccccc4
chemicalCompound:molecularF...	C22 H18 N2 O4 S
chemicalCompound:moleculeId	72615
chemicalCompound:mwFreebase	406.454
chemicalCompound:alogp	4.756
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	105.23
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	11.294
chemicalCompound:acdLogP	3.022
chemicalCompound:acdLogD	3.022
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	406.454
chemicalCompound:acdMostBpk...	1
chemicalCompound:chemblId	CHEMBL301380
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:172615
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:1064372, activity:1064373, activity:1064374