180528

Source:http://linkedlifedata.com/resource/chembl/compound/180528

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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/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,15-18,24-25H,5-11H2,1-3H3/t15?,16?,17?,18-,19?,20?,21?/m1/s1
chemicalCompound:standardIn...	WWKYQQZETPXGHO-DIIDONFZSA-N
chemicalCompound:canonicalS...	CC(=O)C1(O)[C@H](O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
chemicalCompound:molecularF...	C21 H30 O4
chemicalCompound:moleculeId	180528
chemicalCompound:mwFreebase	346.461
chemicalCompound:alogp	1.736
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	74.59
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	12.502
chemicalCompound:acdLogP	2.457
chemicalCompound:acdLogD	2.457
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	346.461
chemicalCompound:chemblId	CHEMBL109624
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:280528
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:1198745