80598

Source:http://linkedlifedata.com/resource/chembl/compound/80598

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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/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
chemicalCompound:standardIn...	MXQUEDUMKWBYHI-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCCc1nn(C)c2C(=O)NC(=Nc12)c3ccccc3OCC
chemicalCompound:molecularF...	C17H20N4O2
chemicalCompound:moleculeId	80598
chemicalCompound:mwFreebase	312.366
chemicalCompound:alogp	3.173
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	68.5
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.27
chemicalCompound:acdLogP	2.764
chemicalCompound:acdLogD	2.764
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	312.366
chemicalCompound:acdMostBpk...	1.103
chemicalCompound:chemblId	CHEMBL54079
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:180598
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:854970, activity:854971, activity:854972, activity:854973, activity:854974, activity:902355, activity:902356, activity:902357, activity:902358, activity:1434488, activity:1434489, activity:2567006, activity:2567019, activity:3996822, activity:4187179, activity:4594626, activity:4757219, activity:5761333, activity:5955767