198645

Source:http://linkedlifedata.com/resource/chembl/compound/198645

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:198645_NSC-677449_RESEARCH_CODE
chemicalCompound:standardIn...	InChI=1S/C13H12N2O4S2/c16-10-4-5-11(17)15(10)19-12(18)13(6-7-13)21-20-9-3-1-2-8-14-9/h1-3,8H,4-7H2
chemicalCompound:standardIn...	SNHNJMCMFOBFLA-UHFFFAOYSA-N
chemicalCompound:canonicalS...	O=C(ON1C(=O)CCC1=O)C2(CC2)SSc3ccccn3
chemicalCompound:molecularF...	C13 H12 N2 O4 S2
chemicalCompound:moleculeId	198645
chemicalCompound:mwFreebase	324.375
chemicalCompound:alogp	1.639
chemicalCompound:hba	7
chemicalCompound:hbd	0
chemicalCompound:psa	127.17
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	0.441
chemicalCompound:acdLogD	0.441
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	324.375
chemicalCompound:acdMostBpk...	1.93
chemicalCompound:chemblId	CHEMBL122001
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:298645
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:687096, activity:687097