94312

Source:http://linkedlifedata.com/resource/chembl/compound/94312

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C18H17N5O4S/c19-5-10-1-3-11(4-2-10)7-28-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)27-18/h1-4,8-9,12,14-15,18,24-26H,6-7H2/t12-,14-,15-,18-/m1/s1
chemicalCompound:standardIn...	YRFHAYJJVGLEQC-SCFUHWHPSA-N
chemicalCompound:canonicalS...	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)C#N)ncnc23
chemicalCompound:molecularF...	C18H17N5O4S
chemicalCompound:moleculeId	94312
chemicalCompound:mwFreebase	399.424
chemicalCompound:alogp	0.87
chemicalCompound:hba	9
chemicalCompound:hbd	3
chemicalCompound:psa	162.61
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.082
chemicalCompound:acdLogP	0.969
chemicalCompound:acdLogD	0.969
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	399.424
chemicalCompound:acdMostBpk...	1.391
chemicalCompound:chemblId	CHEMBL61915
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:194312
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:74890, activity:74891, activity:74892, activity:74893, activity:74894, activity:74895, activity:74896, activity:74897, activity:74898, activity:74899, activity:74900, activity:74901, activity:74902, activity:74903, activity:74904, activity:74905, activity:2600857