418719

Source:http://linkedlifedata.com/resource/chembl/compound/418719

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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/C22H26N2O3/c1-2-22-9-5-10-23-11-8-16-15-6-3-4-7-17(15)24(19(16)20(22)23)18(14-22)21(26)27-13-12-25/h3-4,6-7,14,20,25H,2,5,8-13H2,1H3/t20-,22-/m1/s1
chemicalCompound:standardIn...	WBEVCQPAHIHTRP-IFMALSPDSA-N
chemicalCompound:canonicalS...	CC[C@]12CCCN3CCc4c([C@H]13)n(C(=C2)C(=O)OCCO)c5ccccc45
chemicalCompound:molecularF...	C22 H26 N2 O3
chemicalCompound:moleculeId	418719
chemicalCompound:mwFreebase	366.453
chemicalCompound:alogp	3.406
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	54.7
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.873
chemicalCompound:acdLogP	2.884
chemicalCompound:acdLogD	2.355
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	366.453
chemicalCompound:acdMostBpk...	7.771
chemicalCompound:chemblId	CHEMBL401214
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:518719
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:2067509, activity:2067529, activity:2067531, activity:2067542, activity:2067554