104741

Source:http://linkedlifedata.com/resource/chembl/compound/104741

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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/C21H20N8O5S2/c1-27-9-23-11-6-28(4-3-13(11)27)5-10-7-35-19-15(18(31)29(19)16(10)20(32)33)25-17(30)14(26-34-2)12-8-36-21(22)24-12/h3-4,6,8-9,15,19H,5,7H2,1-2H3,(H3-,22,24,25,30,32,33)/b26-14-/t15-,19-/m1/s1
chemicalCompound:standardIn...	QYLBTOHXMWDGGK-ARLAXHMGSA-N
chemicalCompound:canonicalS...	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(c3)ncn4C)\c5csc(N)n5
chemicalCompound:molecularF...	C21 H20 N8 O5 S2
chemicalCompound:moleculeId	104741
chemicalCompound:mwFreebase	528.564
chemicalCompound:alogp	-1.249
chemicalCompound:hba	10
chemicalCompound:hbd	2
chemicalCompound:psa	225.27
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.393
chemicalCompound:acdLogP	-4.286
chemicalCompound:acdLogD	-3.737
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	528.564
chemicalCompound:acdMostBpk...	1.699
chemicalCompound:chemblId	CHEMBL307335
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:204741
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:430965, activity:430966, activity:430967, activity:430968, activity:430969, activity:430970, activity:430971, activity:430972, activity:430973, activity:430974, activity:430975, activity:430976, activity:430977, activity:430978, activity:430979, activity:430980