45

Source:http://linkedlifedata.com/resource/chembl/compound/45

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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/C39H46N6O6S/c1-24(2)21-32-36(49)41-29(18-20-52-4)34(47)40-23-33(46)44-39(3,28-16-10-14-26-13-8-9-15-27(26)28)38(51)43-31(22-25-11-6-5-7-12-25)35(48)42-30-17-19-45(32)37(30)50/h5-17,19,24,29-32H,18,20-23H2,1-4H3,(H,40,47)(H,41,49)(H,42,48)(H,43,51)(H,44,46)/t29-,30?,31+,32+,39?/m1/s1
chemicalCompound:standardIn...	ZHHNYUHLHUHISY-WDVAKOCISA-N
chemicalCompound:canonicalS...	CSCC[C@H]1NC(=O)[C@H](CC(C)C)N2C=CC(NC(=O)[C@H](Cc3ccccc3)NC(=O)C(C)(NC(=O)CNC1=O)c4cccc5ccccc45)C2=O
chemicalCompound:molecularF...	C39 H46 N6 O6 S
chemicalCompound:moleculeId	45
chemicalCompound:mwFreebase	726.884
chemicalCompound:alogp	1.96
chemicalCompound:hba	7
chemicalCompound:hbd	5
chemicalCompound:psa	191.11
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	12.555
chemicalCompound:acdLogP	0.812
chemicalCompound:acdLogD	0.812
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	726.884
chemicalCompound:chemblId	CHEMBL265666
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100045
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:67321