548820

Source:http://linkedlifedata.com/resource/chembl/compound/548820

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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:662138
chemicalCompound:standardIn...	InChI=1S/C13H15N5S.ClH/c1-8-3-4-10(9(2)7-8)11-17-18-13(19-11)16-12-14-5-6-15-12;/h3-4,7H,5-6H2,1-2H3,(H2,14,15,16,18);1H
chemicalCompound:standardIn...	SHCLTNZOLYPMJV-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.Cc1ccc(c(C)c1)c2nnc(NC3=NCCN3)s2
chemicalCompound:molecularF...	C13H16ClN5S
chemicalCompound:moleculeId	548820
chemicalCompound:mwFreebase	273.357
chemicalCompound:alogp	2.396
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	90.44
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.393
chemicalCompound:acdLogD	2.986
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	309.818
chemicalCompound:acdMostBpk...	7.348
chemicalCompound:chemblId	CHEMBL535590
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:648820
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:719224