779080

Source:http://linkedlifedata.com/resource/chembl/compound/779080

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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:1039384
chemicalCompound:standardIn...	InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1
chemicalCompound:standardIn...	UHPXMYLONAGUPC-WKLLBTDKSA-N
chemicalCompound:canonicalS...	Cl.CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O
chemicalCompound:molecularF...	C21H34ClN3O5S
chemicalCompound:moleculeId	779080
chemicalCompound:mwFreebase	439.569
chemicalCompound:alogp	2.779
chemicalCompound:hba	8
chemicalCompound:hbd	0
chemicalCompound:psa	113.81
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	1.381
chemicalCompound:acdLogD	0.617
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	476.03
chemicalCompound:acdMostBpk...	8.107
chemicalCompound:chemblId	CHEMBL1355196
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:879080
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:51213
chemicalCompound:activity	activity:4675540, activity:5373201