93801

Source:http://linkedlifedata.com/resource/chembl/compound/93801

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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:93801_A-85380_RESEARCH_CODE
chemicalCompound:standardIn...	InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
chemicalCompound:standardIn...	XKFMBGWHHBCWCD-QMMMGPOBSA-N
chemicalCompound:canonicalS...	C(Oc1cccnc1)[C@@H]2CCN2
chemicalCompound:molecularF...	C9H12N2O
chemicalCompound:moleculeId	93801
chemicalCompound:mwFreebase	164.204
chemicalCompound:alogp	0.175
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	34.15
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	0.342
chemicalCompound:acdLogD	-2.237
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	164.204
chemicalCompound:acdMostBpk...	10.152
chemicalCompound:chemblId	CHEMBL59986
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:193801
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:80641, activity:83971, activity:83972, activity:83973, activity:83974, activity:225875, activity:294285, activity:294286, activity:294287, activity:294288, activity:294289, activity:294290, activity:294291, activity:294292, activity:294293, activity:294294, activity:294295, activity:557370, activity:618220, activity:618221, activity:618222, activity:618223, activity:618224, activity:789668, activity:789669, activity:789670, activity:789671, activity:789672, activity:789673, activity:789674, activity:789675, activity:796907, activity:796908, activity:796909, activity:796910, activity:796911, activity:796912, activity:796913, activity:796914, activity:796915, activity:929818, activity:929819, activity:1203663, activity:1203664, activity:1203665, activity:1484210, activity:1484211, activity:1484212, activity:2278548, activity:2278584, activity:2278620