129400

Source:http://linkedlifedata.com/resource/chembl/compound/129400

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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/C43H62N8O11S2/c1-6-23(3)34-41(60)46-30(17-18-63-5)43(62)64-22-33(40(59)45-29(7-2)37(56)47-31(38(57)50-34)20-25-11-9-8-10-12-25)49-42(61)35(24(4)53)51-39(58)32(21-52)48-36(55)28(44)19-26-13-15-27(54)16-14-26/h8-16,23-24,28-35,52-54H,6-7,17-22,44H2,1-5H3,(H,45,59)(H,46,60)(H,47,56)(H,48,55)(H,49,61)(H,50,57)(H,51,58)/t23-,24+,28-,29+,30+,31+,32-,33+,34+,35-/m0/s1
chemicalCompound:standardIn...	BOWAMPLNHPWOMR-FHPBUMDNSA-N
chemicalCompound:canonicalS...	CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC)NC(=O)[C@@H](CSC(=O)[C@@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](C)O
chemicalCompound:molecularF...	C43 H62 N8 O11 S2
chemicalCompound:moleculeId	129400
chemicalCompound:mwFreebase	931.129
chemicalCompound:alogp	0
chemicalCompound:hba	14
chemicalCompound:hbd	11
chemicalCompound:psa	358.08
chemicalCompound:rtb	18
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	3
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.967
chemicalCompound:acdLogP	3.091
chemicalCompound:acdLogD	2.916
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	931.129
chemicalCompound:acdMostBpk...	7.092
chemicalCompound:chemblId	CHEMBL311727
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:229400
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:569125, activity:569126