98

Source:http://linkedlifedata.com/resource/chembl/compound/98

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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/C21H25N5O5/c1-29-16-12-14-15(13-17(16)30-2)23-21(24-20(14)22)26-10-8-25(9-11-26)18(27)6-4-5-7-19(28)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)/b6-4+,7-5+
chemicalCompound:standardIn...	LSWGVLAKCJCDNW-YDFGWWAZSA-N
chemicalCompound:canonicalS...	COC(=O)\C=C\C=C\C(=O)N1CCN(CC1)c2nc(N)c3cc(OC)c(OC)cc3n2
chemicalCompound:molecularF...	C21 H25 N5 O5
chemicalCompound:moleculeId	98
chemicalCompound:mwFreebase	427.454
chemicalCompound:alogp	1.364
chemicalCompound:hba	9
chemicalCompound:hbd	1
chemicalCompound:psa	120.11
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	1.495
chemicalCompound:acdLogD	1.442
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	427.454
chemicalCompound:acdMostBpk...	6.523
chemicalCompound:chemblId	CHEMBL6306
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100098
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:313345, activity:313346