13

Source:http://linkedlifedata.com/resource/chembl/compound/13

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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/C36H47N7O6S/c1-21(2)17-28-34(47)40-27(15-16-50-3)33(46)39-26(13-14-31(37)44)32(45)43-30(19-23-20-38-25-12-8-7-11-24(23)25)36(49)42-29(35(48)41-28)18-22-9-5-4-6-10-22/h4-12,20-21,26-30,38H,13-19H2,1-3H3,(H2,37,44)(H,39,46)(H,40,47)(H,41,48)(H,42,49)(H,43,45)/t26-,27+,28-,29-,30+/m1/s1
chemicalCompound:standardIn...	DEKUMZCJPNNXOG-JPGUHONBSA-N
chemicalCompound:canonicalS...	CSCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CCC(=O)N)NC1=O
chemicalCompound:molecularF...	C36 H47 N7 O6 S
chemicalCompound:moleculeId	13
chemicalCompound:mwFreebase	705.867
chemicalCompound:alogp	1.758
chemicalCompound:hba	7
chemicalCompound:hbd	7
chemicalCompound:psa	229.67
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.091
chemicalCompound:acdLogP	1.468
chemicalCompound:acdLogD	1.467
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	705.867
chemicalCompound:chemblId	CHEMBL268293
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100013
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:36048