684788

Source:http://linkedlifedata.com/resource/chembl/compound/684788

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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/C20H18ClN7O7S3/c21-15-11(26-20(22)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)9(8-36-18(13)28)3-1-6-24-38(34,35)10-4-2-5-23-7-10/h1-5,7,13,18,24,33H,6,8H2,(H2,22,26)(H,25,29)(H,31,32)/b3-1+,27-12-/t13-,18-/m1/s1
chemicalCompound:standardIn...	RAFCOILQKHOBGN-AIWUHNDLSA-N
chemicalCompound:canonicalS...	Nc1nc(\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\CNS(=O)(=O)c4cccnc4)c(Cl)s1
chemicalCompound:molecularF...	C20H18ClN7O7S3
chemicalCompound:moleculeId	684788
chemicalCompound:mwFreebase	600.048
chemicalCompound:alogp	-0.452
chemicalCompound:hba	12
chemicalCompound:hbd	5
chemicalCompound:psa	279.19
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.669
chemicalCompound:acdLogP	-1.957
chemicalCompound:acdLogD	-6.025
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	600.048
chemicalCompound:acdMostBpk...	2.051
chemicalCompound:chemblId	CHEMBL1210970
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:784788
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:3372740, activity:3372745, activity:3372750, activity:3372755, activity:3372760, activity:3372765, activity:3372770