561726

Source:http://linkedlifedata.com/resource/chembl/compound/561726

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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/C28H32N6O5S/c29-20(28(37)38)11-13-40-14-21-23(35)24(36)27(39-21)34-16-33-22-25(31-15-32-26(22)34)30-12-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-21,23-24,27,35-36H,10-14,29H2,(H,37,38)(H,30,31,32)/t20?,21-,23-,24-,27-/m1/s1
chemicalCompound:standardIn...	WZMUJUUYKWVGEE-FOYDDCNASA-N
chemicalCompound:canonicalS...	NC(CCSC[C@@H]1O[C@@H]([C@@H](O)[C@@H]1O)n2cnc3c(NCCc4ccc(cc4)c5ccccc5)ncnc23)C(=O)O
chemicalCompound:molecularF...	C28H32N6O5S
chemicalCompound:moleculeId	561726
chemicalCompound:mwFreebase	564.656
chemicalCompound:alogp	-0.378
chemicalCompound:hba	11
chemicalCompound:hbd	5
chemicalCompound:psa	193.94
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	2.223
chemicalCompound:acdLogP	3.645
chemicalCompound:acdLogD	1.142
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	564.656
chemicalCompound:acdMostBpk...	9.474
chemicalCompound:chemblId	CHEMBL555352
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:661726
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:2676553, activity:2676573, activity:2677547, activity:2677548