421402

Source:http://linkedlifedata.com/resource/chembl/compound/421402

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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/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
chemicalCompound:standardIn...	CWVRJTMFETXNAD-NXLLHMKUSA-N
chemicalCompound:canonicalS...	O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(=O)O
chemicalCompound:molecularF...	C16H18O9
chemicalCompound:moleculeId	421402
chemicalCompound:mwFreebase	354.309
chemicalCompound:alogp	-0.34
chemicalCompound:hba	9
chemicalCompound:hbd	6
chemicalCompound:psa	164.74
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	3.897
chemicalCompound:acdLogP	0.37
chemicalCompound:acdLogD	-3.214
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	354.309
chemicalCompound:chemblId	CHEMBL249450
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:521402
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:16384
chemicalCompound:activity	activity:2063380, activity:2063389, activity:3105767, activity:3105789, activity:3105811, activity:3131917