452612

Source:http://linkedlifedata.com/resource/chembl/compound/452612

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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/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
chemicalCompound:standardIn...	XUCIJNAGGSZNQT-SWRVSKMJSA-N
chemicalCompound:canonicalS...	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
chemicalCompound:molecularF...	C20H27NO11
chemicalCompound:moleculeId	452612
chemicalCompound:mwFreebase	457.428
chemicalCompound:alogp	-2.403
chemicalCompound:hba	12
chemicalCompound:hbd	7
chemicalCompound:psa	202.32
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	12.685
chemicalCompound:acdLogP	-2.237
chemicalCompound:acdLogD	-2.237
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	457.428
chemicalCompound:chemblId	CHEMBL515712
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:552612
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:27613
chemicalCompound:activity	activity:2591850, activity:2591937