216731

Source:http://linkedlifedata.com/resource/chembl/compound/216731

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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/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1
chemicalCompound:standardIn...	OPGMBBOOHWIFIQ-JFDQHVTASA-N
chemicalCompound:canonicalS...	COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5cccc(CC(OC)OC)c5)S2(=O)=O)c1)OC
chemicalCompound:molecularF...	C40 H50 N2 O10 S
chemicalCompound:moleculeId	216731
chemicalCompound:mwFreebase	750.897
chemicalCompound:alogp	4.117
chemicalCompound:hba	10
chemicalCompound:hbd	2
chemicalCompound:psa	144.84
chemicalCompound:rtb	18
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	12.796
chemicalCompound:acdLogP	5.479
chemicalCompound:acdLogD	5.479
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	750.897
chemicalCompound:chemblId	CHEMBL130426
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:316731
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:183507, activity:1021541