504114

Source:http://linkedlifedata.com/resource/chembl/compound/504114

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:681909
chemicalCompound:standardIn...	InChI=1S/C16H12O13S2.2K/c1-26-11-4-7(2-3-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22;;/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
chemicalCompound:standardIn...	JILXHFDBMPFPLQ-UHFFFAOYSA-L
chemicalCompound:canonicalS...	[K+].[K+].COc1cc(ccc1O)C2=C(OS(=O)(=O)[O-])C(=O)c3c(O)cc(OS(=O)(=O)[O-])cc3O2
chemicalCompound:molecularF...	C16H10K2O13S2
chemicalCompound:moleculeId	504114
chemicalCompound:mwFreebase	476.389
chemicalCompound:alogp	0.884
chemicalCompound:hba	13
chemicalCompound:hbd	4
chemicalCompound:psa	219.94
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-4.918
chemicalCompound:acdLogP	1.241
chemicalCompound:acdLogD	-4.216
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	552.569
chemicalCompound:chemblId	CHEMBL463755
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:604114
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:2317051, activity:2317060, activity:2317069, activity:2317074, activity:2317075