113698

Source:http://linkedlifedata.com/resource/chembl/compound/113698

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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/C18H19FN4O3/c1-12(24)21-9-15-11-23(18(25)26-15)14-2-3-17(16(19)8-14)22-7-5-13(10-22)4-6-20/h2-4,8,15H,5,7,9-11H2,1H3,(H,21,24)/b13-4-/t15-/m0/s1
chemicalCompound:standardIn...	UIUOWCKXHRJAJF-KJVZHSBYSA-N
chemicalCompound:canonicalS...	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CC\C(=C\C#N)\C3)c(F)c2
chemicalCompound:molecularF...	C18 H19 F N4 O3
chemicalCompound:moleculeId	113698
chemicalCompound:mwFreebase	358.367
chemicalCompound:alogp	1.653
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	85.66
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	-0.021
chemicalCompound:acdLogD	-0.023
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	358.367
chemicalCompound:acdMostBpk...	5.04
chemicalCompound:chemblId	CHEMBL72414
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:213698
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:219039, activity:219040, activity:219041, activity:219042, activity:219043, activity:219044, activity:219045, activity:219046, activity:219047, activity:219048, activity:219049