84858

Source:http://linkedlifedata.com/resource/chembl/compound/84858

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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/C22H18N6O6S2/c23-22-24-13(9-36-22)14(26-34)17(29)25-15-19(31)28-16(21(32)33)11(8-35-20(15)28)6-10-7-27(18(10)30)12-4-2-1-3-5-12/h1-6,9,15,20,34H,7-8H2,(H2,23,24)(H,25,29)(H,32,33)/b10-6-,26-14-/t15-,20-/m1/s1
chemicalCompound:standardIn...	YHLCDZBSXNGCEP-GKSZTSEBSA-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\CN(C4=O)c5ccccc5
chemicalCompound:molecularF...	C22 H18 N6 O6 S2
chemicalCompound:moleculeId	84858
chemicalCompound:mwFreebase	526.545
chemicalCompound:alogp	0.449
chemicalCompound:hba	10
chemicalCompound:hbd	4
chemicalCompound:psa	232.05
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.429
chemicalCompound:acdLogP	-1.242
chemicalCompound:acdLogD	-5.262
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	526.545
chemicalCompound:acdMostBpk...	2.027
chemicalCompound:chemblId	CHEMBL298898
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184858
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:165781, activity:165782, activity:165783, activity:165784, activity:165785, activity:165786, activity:165787, activity:165788, activity:165789