453

Source:http://linkedlifedata.com/resource/chembl/compound/453

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:453_CGS-19281A_RESEARCH_CODE
chemicalCompound:standardIn...	InChI=1S/C12H12N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6-7,14H,4-5H2,1H3
chemicalCompound:standardIn...	VTEZDUSEJVSZGQ-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1ccc2c3CCN=Cc3[nH]c2c1
chemicalCompound:molecularF...	C12 H12 N2 O
chemicalCompound:moleculeId	453
chemicalCompound:mwFreebase	200.236
chemicalCompound:alogp	2.493
chemicalCompound:hba	2
chemicalCompound:hbd	1
chemicalCompound:psa	37.37
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	1.373
chemicalCompound:acdLogD	1.303
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	200.236
chemicalCompound:acdMostBpk...	6.647
chemicalCompound:chemblId	CHEMBL6409
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100453
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	CGS-19281A
chemicalCompound:activity	activity:197231, activity:197232, activity:214660, activity:384333, activity:384334, activity:384335, activity:650158, activity:650159, activity:650160, activity:660254, activity:674673, activity:674674, activity:674675, activity:1212128, activity:1212129, activity:1212130