238621

Source:http://linkedlifedata.com/resource/chembl/compound/238621

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:654836
chemicalCompound:standardIn...	InChI=1S/C21H21N5O4.CH4O3S/c1-13(27)30-14-4-5-16-15(12-14)20-19-17(6-7-18(26(28)29)21(19)22-16)25(23-20)11-10-24-8-2-3-9-24;1-5(2,3)4/h4-7,12,22H,2-3,8-11H2,1H3;1H3,(H,2,3,4)
chemicalCompound:standardIn...	BXOYFYUAHBIFTK-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CC(=O)Oc1ccc2Nc3c(ccc4c3c(nn4CCN5CCCC5)c2c1)[N+](=O)[O-].CS(=O)(=O)O
chemicalCompound:molecularF...	C21 H21 N5 O4 . C H4 O3 S
chemicalCompound:moleculeId	238621
chemicalCompound:mwFreebase	407.423
chemicalCompound:alogp	3.608
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	105.21
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	4.095
chemicalCompound:acdLogD	2
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	503.528
chemicalCompound:acdMostBpk...	9.631
chemicalCompound:chemblId	CHEMBL146221
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:338621
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:472134, activity:472135, activity:472136