548131

Source:http://linkedlifedata.com/resource/chembl/compound/548131

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:667411
chemicalCompound:standardIn...	InChI=1S/C22H22N2O9.2ClH/c1-29-15-3-9(4-16(30-2)20(15)25)17-10-5-13-14(33-8-32-13)6-11(10)19(23-22(27)24-28)12-7-31-21(26)18(12)17;;/h3-6,12,17-19,25,28H,7-8H2,1-2H3,(H2,23,24,27);2*1H/t12-,17+,18-,19+;;/m0../s1
chemicalCompound:standardIn...	VULBRZOPBCXOHL-YODVZWHJSA-N
chemicalCompound:canonicalS...	Cl.Cl.COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)NO)c4cc5OCOc5cc24
chemicalCompound:molecularF...	C22H24Cl2N2O9
chemicalCompound:moleculeId	548131
chemicalCompound:mwFreebase	458.418
chemicalCompound:alogp	1.42
chemicalCompound:hba	9
chemicalCompound:hbd	4
chemicalCompound:psa	144.81
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.94
chemicalCompound:acdLogP	1.671
chemicalCompound:acdLogD	1.666
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	531.34
chemicalCompound:chemblId	CHEMBL544873
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:648131
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:351229, activity:351230, activity:351231, activity:351232, activity:351233, activity:351234, activity:351235, activity:351236, activity:351237, activity:351238, activity:351239, activity:351240