406694

Source:http://linkedlifedata.com/resource/chembl/compound/406694

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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/C20H21BrN2O8/c1-29-13-4-2-11(3-5-13)8-15(25)31-17-16(26)14(10-24)30-19(17)23-9-12(6-7-21)18(27)22-20(23)28/h2-7,9,14,16-17,19,24,26H,8,10H2,1H3,(H,22,27,28)/b7-6+/t14-,16-,17+,19-/m1/s1
chemicalCompound:standardIn...	XXABSLKSVNSKNR-LRHXJELHSA-N
chemicalCompound:canonicalS...	COc1ccc(CC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2N3C=C(\C=C\Br)C(=O)NC3=O)cc1
chemicalCompound:molecularF...	C20 H21 Br N2 O8
chemicalCompound:moleculeId	406694
chemicalCompound:mwFreebase	497.293
chemicalCompound:alogp	0.262
chemicalCompound:hba	8
chemicalCompound:hbd	3
chemicalCompound:psa	134.63
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	8.368
chemicalCompound:acdLogP	2.801
chemicalCompound:acdLogD	2.753
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	497.293
chemicalCompound:chemblId	CHEMBL241408
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:506694
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:2024129, activity:2024148, activity:2024185, activity:2024210, activity:2024240