101030

Source:http://linkedlifedata.com/resource/chembl/compound/101030

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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/C25H28N8O9S2/c1-13(34)31(40)7-8-42-29-18(17-12-44-25(26)27-17)21(36)28-19-22(37)33-20(24(38)39)16(11-43-23(19)33)10-30-5-3-15(4-6-30)9-32(41)14(2)35/h3-6,12,19,23,40-41H,7-11H2,1-2H3,(H3-,26,27,28,36,38,39)/p+1/b29-18-/t19-,23-/m1/s1
chemicalCompound:standardIn...	QTLXUMDZPKSRRW-KUINTPDISA-O
chemicalCompound:canonicalS...	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccc(CN(O)C(=O)C)cc3)\c4csc(N)n4
chemicalCompound:molecularF...	C25 H29 N8 O9 S2
chemicalCompound:moleculeId	101030
chemicalCompound:mwFreebase	649.676
chemicalCompound:alogp	-1.151
chemicalCompound:hba	13
chemicalCompound:hbd	5
chemicalCompound:psa	285.71
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.412
chemicalCompound:acdLogP	-4.268
chemicalCompound:acdLogD	-3.737
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	649.676
chemicalCompound:acdMostBpk...	1.619
chemicalCompound:chemblId	CHEMBL291894
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:201030
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:1278448, activity:1278449, activity:1278450, activity:1278451, activity:1278452, activity:1278453, activity:1278454, activity:1278455, activity:1278456, activity:1278457, activity:1278458, activity:1278459, activity:1278460, activity:1278461