84086

Source:http://linkedlifedata.com/resource/chembl/compound/84086

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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/C23H19N7O8S2/c24-23-25-14(9-40-23)15(27-36)18(31)26-16-20(33)29-17(22(34)35)11(8-39-21(16)29)6-10-4-5-28(19(10)32)12-2-1-3-13(7-12)30(37)38/h1-3,6-7,9,16,21,36H,4-5,8H2,(H2,24,25)(H,26,31)(H,34,35)/b10-6+,27-15-/t16-,21-/m1/s1
chemicalCompound:standardIn...	IUMMEAFUYAZCMD-RLVJIWLDSA-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(C4=O)c5cccc(c5)[N+](=O)[O-]
chemicalCompound:molecularF...	C23 H19 N7 O8 S2
chemicalCompound:moleculeId	84086
chemicalCompound:mwFreebase	585.569
chemicalCompound:alogp	0.664
chemicalCompound:hba	12
chemicalCompound:hbd	4
chemicalCompound:psa	277.88
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.476
chemicalCompound:acdLogP	-0.881
chemicalCompound:acdLogD	-4.896
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	585.569
chemicalCompound:acdMostBpk...	2.027
chemicalCompound:chemblId	CHEMBL299747
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184086
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:151128, activity:151129, activity:151130, activity:151131, activity:151132, activity:151133, activity:151134, activity:151135, activity:151136