84209

Source:http://linkedlifedata.com/resource/chembl/compound/84209

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C19H18N6O8S2/c20-19-21-9(6-35-19)11(23-33)14(28)22-12-16(30)25-13(18(31)32)8(5-34-17(12)25)3-7-1-2-24(15(7)29)4-10(26)27/h3,6,12,17,33H,1-2,4-5H2,(H2,20,21)(H,22,28)(H,26,27)(H,31,32)/b7-3+,23-11-/t12-,17-/m1/s1
chemicalCompound:standardIn...	SCAHEOUAMVSEDY-IVVCCBAISA-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(CC(=O)O)C4=O
chemicalCompound:molecularF...	C19 H18 N6 O8 S2
chemicalCompound:moleculeId	84209
chemicalCompound:mwFreebase	522.512
chemicalCompound:alogp	-1.325
chemicalCompound:hba	12
chemicalCompound:hbd	5
chemicalCompound:psa	269.35
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.461
chemicalCompound:acdLogP	-1.733
chemicalCompound:acdLogD	-6.771
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	522.512
chemicalCompound:acdMostBpk...	2.027
chemicalCompound:chemblId	CHEMBL416841
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184209
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:147599, activity:147600, activity:147601, activity:147602, activity:147603, activity:147604, activity:147605, activity:147606, activity:147607