76869

Source:http://linkedlifedata.com/resource/chembl/compound/76869

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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:965
chemicalCompound:standardIn...	InChI=1S/C13H13N5.CH4O3S/c1-14-12-11-13(16-8-15-12)18(9-17-11)7-10-5-3-2-4-6-10;1-5(2,3)4/h2-6,8-9H,7H2,1H3,(H,14,15,16);1H3,(H,2,3,4)
chemicalCompound:standardIn...	IQWQQTJETMNCGN-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CNc1ncnc2c1ncn2Cc3ccccc3.CS(=O)(=O)O
chemicalCompound:molecularF...	C13 H13 N5 . C H4 O3 S
chemicalCompound:moleculeId	76869
chemicalCompound:mwFreebase	239.276
chemicalCompound:alogp	1.903
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	55.63
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	2.069
chemicalCompound:acdLogD	2.067
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	335.381
chemicalCompound:acdMostBpk...	5.087
chemicalCompound:chemblId	CHEMBL50040
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:176869
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:916006, activity:916007