485631

Source:http://linkedlifedata.com/resource/chembl/compound/485631

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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/C17H18N2O9/c20-9-11(21)14-13(22)15(17(23)27-14)25-7-4-8-26-16-12(19(24)28-18-16)10-5-2-1-3-6-10/h1-3,5-6,11,14,20-22H,4,7-9H2
chemicalCompound:standardIn...	ZNFDKNPZVLDKPJ-UHFFFAOYSA-N
chemicalCompound:canonicalS...	OCC(O)C1OC(=O)C(=C1O)OCCCOc2no[n+]([O-])c2c3ccccc3
chemicalCompound:molecularF...	C17H18N2O9
chemicalCompound:moleculeId	485631
chemicalCompound:mwFreebase	394.333
chemicalCompound:alogp	-2.189
chemicalCompound:hba	9
chemicalCompound:hbd	3
chemicalCompound:psa	156.94
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.646
chemicalCompound:acdLogP	0.28
chemicalCompound:acdLogD	-2.937
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	394.333
chemicalCompound:acdMostBpk...	2.883
chemicalCompound:chemblId	CHEMBL494607
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:585631
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:2187626, activity:2187634, activity:2187642, activity:2187649, activity:2187659, activity:2187670