406701

Source:http://linkedlifedata.com/resource/chembl/compound/406701

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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/C14H17BrN2O8/c1-23-6-9(19)25-11-10(20)8(5-18)24-13(11)17-4-7(2-3-15)12(21)16-14(17)22/h2-4,8,10-11,13,18,20H,5-6H2,1H3,(H,16,21,22)/b3-2+/t8-,10-,11+,13-/m1/s1
chemicalCompound:standardIn...	NNONZLUPBQRBKD-FSKYWUMTSA-N
chemicalCompound:canonicalS...	COCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(\C=C\Br)C(=O)NC2=O
chemicalCompound:molecularF...	C14 H17 Br N2 O8
chemicalCompound:moleculeId	406701
chemicalCompound:mwFreebase	421.197
chemicalCompound:alogp	-1.685
chemicalCompound:hba	8
chemicalCompound:hbd	3
chemicalCompound:psa	134.63
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	8.368
chemicalCompound:acdLogP	0.967
chemicalCompound:acdLogD	0.919
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	421.197
chemicalCompound:chemblId	CHEMBL399413
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:506701
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:2024109, activity:2024147, activity:2024184, activity:2024209, activity:2024239