83211

Source:http://linkedlifedata.com/resource/chembl/compound/83211

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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/C21H19N7O7S2/c1-8-4-12(26-35-8)27-3-2-9(17(27)30)5-10-6-36-19-14(18(31)28(19)15(10)20(32)33)24-16(29)13(25-34)11-7-37-21(22)23-11/h4-5,7,14,19,34H,2-3,6H2,1H3,(H2,22,23)(H,24,29)(H,32,33)/b9-5+,25-13-/t14-,19-/m1/s1
chemicalCompound:standardIn...	IBELZXGUXIROLP-MDEBBRRWSA-N
chemicalCompound:canonicalS...	Cc1onc(c1)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O
chemicalCompound:molecularF...	C21 H19 N7 O7 S2
chemicalCompound:moleculeId	83211
chemicalCompound:mwFreebase	545.548
chemicalCompound:alogp	-0.091
chemicalCompound:hba	11
chemicalCompound:hbd	4
chemicalCompound:psa	258.08
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.461
chemicalCompound:acdLogP	-2.04
chemicalCompound:acdLogD	-6.054
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	545.548
chemicalCompound:acdMostBpk...	2.027
chemicalCompound:chemblId	CHEMBL430960
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:183211
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:151137, activity:151138, activity:151139, activity:151140, activity:151141, activity:151142, activity:151143, activity:151144, activity:151145