36

Source:http://linkedlifedata.com/resource/chembl/compound/36

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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/C40H52N8O8S/c1-24(2)20-32-39(55)44-28(17-19-57-3)35(51)42-23-34(50)43-27(14-15-33(41)49)36(52)46-31(22-26-12-8-5-9-13-26)38(54)47-30(21-25-10-6-4-7-11-25)37(53)45-29-16-18-48(32)40(29)56/h4-13,16,18,24,27-32H,14-15,17,19-23H2,1-3H3,(H2,41,49)(H,42,51)(H,43,50)(H,44,55)(H,45,53)(H,46,52)(H,47,54)/t27-,28+,29?,30-,31+,32-/m1/s1
chemicalCompound:standardIn...	GDXKASJNOWDISW-PYMRPGBCSA-N
chemicalCompound:canonicalS...	CSCC[C@@H]1NC(=O)[C@@H](CC(C)C)N2C=CC(NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC1=O)C2=O
chemicalCompound:molecularF...	C40 H52 N8 O8 S
chemicalCompound:moleculeId	36
chemicalCompound:mwFreebase	804.955
chemicalCompound:alogp	-0.32
chemicalCompound:hba	9
chemicalCompound:hbd	7
chemicalCompound:psa	263.29
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	12.697
chemicalCompound:acdLogP	-2.043
chemicalCompound:acdLogD	-2.043
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	804.955
chemicalCompound:chemblId	CHEMBL414195
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100036
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:50836