9772

Source:http://linkedlifedata.com/resource/chembl/compound/9772

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
chemicalCompound:standardIn...	InChI=1S/C13H15N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h2-5,10,14H,1,6-8H2,(H,15,17)
chemicalCompound:standardIn...	LTMRVOPZSPNZHU-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Oc1nc2cccc3CC(Cn1c23)NCC=C
chemicalCompound:molecularF...	C13 H15 N3 O
chemicalCompound:moleculeId	9772
chemicalCompound:mwFreebase	229.278
chemicalCompound:alogp	2.174
chemicalCompound:hba	3
chemicalCompound:hbd	2
chemicalCompound:psa	50.08
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	0.942
chemicalCompound:acdLogP	2.204
chemicalCompound:acdLogD	-0.689
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	229.278
chemicalCompound:acdMostBpk...	9.008
chemicalCompound:chemblId	CHEMBL12041
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:109772
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No