|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8,24H,(H2,17,29)
|
|
chemicalCompound:standardIn... |
QRSKNOMYQXWTIT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
NC(=S)n1nc(c2ccc(cc2)[N+](=O)[O-])c(N=Nc3cccc(c3)[N+](=O)[O-])c1O
|
|
chemicalCompound:molecularF... |
C16H11N7O5S
|
|
chemicalCompound:moleculeId |
839777
|
|
chemicalCompound:mwFreebase |
413.367
|
|
chemicalCompound:alogp |
4.909
|
|
chemicalCompound:hba |
9
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
212.52
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
4.712
|
|
chemicalCompound:acdLogP |
2.812
|
|
chemicalCompound:acdLogD |
0.007
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
413.367
|
|
chemicalCompound:acdMostBpk... |
0.588
|
|
chemicalCompound:chemblId |
CHEMBL1415893
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:3639083,
activity:3717703,
activity:3757346,
activity:3892585,
activity:3928848,
activity:3958714,
activity:4048762,
activity:4087262,
activity:4151808,
activity:4304886,
activity:4339275,
activity:4429107,
activity:4579464,
activity:4624217,
activity:4653031,
activity:4726050,
activity:4749491,
activity:4749733,
activity:4803189,
activity:4880104,
activity:4905022,
activity:4933715,
activity:5332824,
activity:5342419,
activity:5354105,
activity:5394437,
activity:5411746,
activity:5436729,
activity:5502188,
activity:5514299,
activity:5588350,
activity:5692754,
activity:5696146,
activity:5801162,
activity:5804610,
activity:5879114,
activity:6424977,
activity:6449278,
activity:6626521,
activity:6774842,
activity:6842016,
activity:6866276,
activity:6988856,
activity:7032995,
activity:7052558,
activity:7150713,
activity:7268741,
activity:7326670,
activity:7369965,
activity:7373458,
activity:7537076,
activity:10419023
|
