84506

Source:http://linkedlifedata.com/resource/chembl/compound/84506

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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/C19H18N10O6S2/c20-19-21-9(6-37-19)11(25-35)14(30)22-12-16(32)29-13(18(33)34)8(5-36-17(12)29)3-7-1-2-28(15(7)31)4-10-23-26-27-24-10/h3,6,12,17,35H,1-2,4-5H2,(H2,20,21)(H,22,30)(H,33,34)(H,23,24,26,27)/b7-3+,25-11-/t12-,17-/m1/s1
chemicalCompound:standardIn...	PPPISXQCZWLQNS-RQQWBKNBSA-N
chemicalCompound:canonicalS...	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(Cc5nn[nH]n5)C4=O
chemicalCompound:molecularF...	C19 H18 N10 O6 S2
chemicalCompound:moleculeId	84506
chemicalCompound:mwFreebase	546.54
chemicalCompound:alogp	-1.485
chemicalCompound:hba	13
chemicalCompound:hbd	5
chemicalCompound:psa	286.52
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.461
chemicalCompound:acdLogP	-3.495
chemicalCompound:acdLogD	-8.241
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	546.54
chemicalCompound:acdMostBpk...	2.027
chemicalCompound:chemblId	CHEMBL299551
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184506
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:164644, activity:164645, activity:164646, activity:164647, activity:164648, activity:164649, activity:164650, activity:164651, activity:164652