643281

Source:http://linkedlifedata.com/resource/chembl/compound/643281

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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/C30H32N2O8/c33-21-14-16-8-4-6-12-19(16)23(21)31-29(38)27(37)25(35)26(36)28(40-18-10-2-1-3-11-18)30(39)32-24-20-13-7-5-9-17(20)15-22(24)34/h1-13,21-28,33-37H,14-15H2,(H,31,38)(H,32,39)/t21-,22-,23?,24?,25+,26+,27+,28+/m0/s1
chemicalCompound:standardIn...	IXTOIBYLCNBZPK-IVOYZJQRSA-N
chemicalCompound:canonicalS...	O[C@H]([C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC2[C@@H](O)Cc3ccccc23)[C@@H](O)C(=O)NC4[C@@H](O)Cc5ccccc45
chemicalCompound:molecularF...	C30H32N2O8
chemicalCompound:moleculeId	643281
chemicalCompound:mwFreebase	548.584
chemicalCompound:alogp	0.995
chemicalCompound:hba	8
chemicalCompound:hbd	7
chemicalCompound:psa	168.58
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	12.324
chemicalCompound:acdLogP	4.083
chemicalCompound:acdLogD	4.083
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	548.584
chemicalCompound:chemblId	CHEMBL1161742
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:743281
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:1485628, activity:1485629, activity:1485630, activity:1485631, activity:1485632