76964

Source:http://linkedlifedata.com/resource/chembl/compound/76964

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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:652887
chemicalCompound:standardIn...	InChI=1S/C22H29NO2.C4H6O6/c1-14-9-18(25)12-22-7-8-23(13-15-3-2-4-15)20(21(14)22)10-16-5-6-17(24)11-19(16)22;5-1(3(7)8)2(6)4(9)10/h5-6,11,14-15,20-21,24H,2-4,7-10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,20?,21-,22?;/m0./s1
chemicalCompound:standardIn...	DXNHEGDOSHDCLA-MAUPFIBISA-N
chemicalCompound:canonicalS...	C[C@H]1CC(=O)CC23CCN(CC4CCC4)C(Cc5ccc(O)cc25)[C@H]13.OC(C(O)C(=O)O)C(=O)O
chemicalCompound:molecularF...	C22 H29 N O2 . C4 H6 O6
chemicalCompound:moleculeId	76964
chemicalCompound:mwFreebase	339.471
chemicalCompound:alogp	3.554
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	40.54
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.073
chemicalCompound:acdLogP	4.616
chemicalCompound:acdLogD	3.383
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	489.558
chemicalCompound:acdMostBpk...	8.627
chemicalCompound:chemblId	CHEMBL50684
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:176964
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:886454, activity:886455, activity:886456, activity:886457, activity:886458, activity:886459, activity:886460, activity:886461