158495

Source:http://linkedlifedata.com/resource/chembl/compound/158495

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C16H19N3O4/c1-9(2)23-16(20)13-10(3)18-11(4)15(19(21)22)14(13)12-6-5-7-17-8-12/h5-9,14,20H,1-4H3/b16-13+
chemicalCompound:standardIn...	BDXDRRYZWQSPKA-DTQAZKPQSA-N
chemicalCompound:canonicalS...	CC(C)O\C(=C/1\C(C(=C(C)N=C1C)[N+](=O)[O-])c2cccnc2)\O
chemicalCompound:molecularF...	C16 H19 N3 O4
chemicalCompound:moleculeId	158495
chemicalCompound:mwFreebase	317.34
chemicalCompound:alogp	1.82
chemicalCompound:hba	6
chemicalCompound:hbd	1
chemicalCompound:psa	100.53
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	7.745
chemicalCompound:acdLogP	0.277
chemicalCompound:acdLogD	-0.051
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	317.34
chemicalCompound:acdMostBpk...	4.685
chemicalCompound:chemblId	CHEMBL97047
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:258495
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:121993, activity:121994, activity:708798