12

Source:http://linkedlifedata.com/resource/chembl/compound/12

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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/C40H52N8O9S/c1-23(2)19-32-39(56)44-28(16-18-58-3)35(52)42-22-34(51)43-27(13-14-33(41)50)36(53)46-31(21-25-9-11-26(49)12-10-25)38(55)47-30(20-24-7-5-4-6-8-24)37(54)45-29-15-17-48(32)40(29)57/h4-12,15,17,23,27-32,49H,13-14,16,18-22H2,1-3H3,(H2,41,50)(H,42,52)(H,43,51)(H,44,56)(H,45,54)(H,46,53)(H,47,55)/t27-,28+,29?,30-,31+,32-/m1/s1
chemicalCompound:standardIn...	OZKMIBSHXHXREB-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](Cc4ccc(O)cc4)NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC1=O)C2=O
chemicalCompound:molecularF...	C40 H52 N8 O9 S
chemicalCompound:moleculeId	12
chemicalCompound:mwFreebase	820.954
chemicalCompound:alogp	-0.562
chemicalCompound:hba	10
chemicalCompound:hbd	8
chemicalCompound:psa	283.52
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	9.893
chemicalCompound:acdLogP	-2.697
chemicalCompound:acdLogD	-2.698
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	820.954
chemicalCompound:chemblId	CHEMBL269731
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100012
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:49470, activity:49471, activity:49472