22

Source:http://linkedlifedata.com/resource/chembl/compound/22

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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/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27?,28-,29+,30+,31-/m1/s1
chemicalCompound:standardIn...	HOUZPIDCIQWWLS-AFOQPFMOSA-N
chemicalCompound:canonicalS...	CSCC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(CCC(=O)N)NC1=O
chemicalCompound:molecularF...	C38 H50 N8 O7 S
chemicalCompound:moleculeId	22
chemicalCompound:mwFreebase	762.918
chemicalCompound:alogp	0.818
chemicalCompound:hba	8
chemicalCompound:hbd	8
chemicalCompound:psa	258.77
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.031
chemicalCompound:acdLogP	0.226
chemicalCompound:acdLogD	0.226
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	762.918
chemicalCompound:chemblId	CHEMBL403049
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100022
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:37241, activity:37242, activity:37243