104897

Source:http://linkedlifedata.com/resource/chembl/compound/104897

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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/C20H22N6O6S3/c1-9-12(3-4-27)35-8-25(9)5-10-6-33-18-14(17(29)26(18)15(10)19(30)31)23-16(28)13(24-32-2)11-7-34-20(21)22-11/h7-8,14,18,27H,3-6H2,1-2H3,(H3-,21,22,23,28,30,31)/b24-13-/t14-,18-/m1/s1
chemicalCompound:standardIn...	CACKKRDZXIEUIV-GIXWELNESA-N
chemicalCompound:canonicalS...	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCO)c3C)\c4csc(N)n4
chemicalCompound:molecularF...	C20 H22 N6 O6 S3
chemicalCompound:moleculeId	104897
chemicalCompound:mwFreebase	538.62
chemicalCompound:alogp	-0.909
chemicalCompound:hba	10
chemicalCompound:hbd	3
chemicalCompound:psa	255.92
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.324
chemicalCompound:acdLogP	-3.903
chemicalCompound:acdLogD	-3.355
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	538.62
chemicalCompound:acdMostBpk...	1.699
chemicalCompound:chemblId	CHEMBL304987
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:204897
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:422238, activity:422239, activity:422240, activity:422241, activity:422242, activity:422243, activity:422244, activity:422245, activity:422246, activity:422247, activity:422248, activity:422249, activity:422250, activity:422251, activity:422252, activity:422253, activity:422254