41706

Source:http://linkedlifedata.com/resource/chembl/compound/41706

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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/C18H18N8O5S4/c19-4-5-32-17-23-18(35-25-17)34-8-6-33-15-11(14(28)26(15)12(8)16(29)30)22-13(27)10(24-31)7-2-1-3-9(20)21-7/h1-3,11,15,31H,4-6,19H2,(H2,20,21)(H,22,27)(H,29,30)/b24-10-/t11-,15-/m1/s1
chemicalCompound:standardIn...	VXGVOOQIMFVKFG-ZQJCLXBRSA-N
chemicalCompound:canonicalS...	NCCSc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
chemicalCompound:molecularF...	C18 H18 N8 O5 S4
chemicalCompound:moleculeId	41706
chemicalCompound:mwFreebase	554.646
chemicalCompound:alogp	-1.844
chemicalCompound:hba	14
chemicalCompound:hbd	5
chemicalCompound:psa	314.14
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	1.798
chemicalCompound:acdLogP	-0.48
chemicalCompound:acdLogD	-3.422
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	554.646
chemicalCompound:acdMostBpk...	7.544
chemicalCompound:chemblId	CHEMBL31525
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:141706
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:105505, activity:105506, activity:105507