10685

Source:http://linkedlifedata.com/resource/chembl/compound/10685

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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/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
chemicalCompound:standardIn...	VMXUWOKSQNHOCA-UKTHLTGXSA-N
chemicalCompound:canonicalS...	CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1
chemicalCompound:molecularF...	C13H22N4O3S
chemicalCompound:moleculeId	10685
chemicalCompound:mwFreebase	314.404
chemicalCompound:alogp	1.039
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	111.55
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	-0.068
chemicalCompound:acdLogD	-1.071
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	314.404
chemicalCompound:acdMostBpk...	8.36
chemicalCompound:chemblId	CHEMBL512
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:110685
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	Yes
chemicalCompound:parenteral	Yes
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	Yes
chemicalCompound:proDrug	No
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:8776
chemicalCompound:firstAppro...	1983
chemicalCompound:activity	activity:3621702, activity:3635800, activity:3672699, activity:3805560, activity:3924770, activity:4006225, activity:4126948, activity:4520359, activity:4585980, activity:4619557, activity:4807559, activity:4873513, activity:5525883, activity:5700840, activity:5775048, activity:5778185, activity:5989716, activity:5993615, activity:5999646, activity:6002781, activity:6003758, activity:6013794, activity:6014683, activity:6017121, activity:6019995, activity:6041235, activity:6044465, activity:6050939, activity:6051857, activity:6062539, activity:6065662, activity:6494710, activity:6760011, activity:7136984, activity:7563820, activity:9338189