|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H9N3O2S/c1-13-12-15-14-10(18-12)8-6-7-4-2-3-5-9(7)17-11(8)16/h2-6H,1H3,(H,13,15)
|
|
chemicalCompound:standardIn... |
DZTWMCBALPGOQO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CNc1nnc(s1)C2=Cc3ccccc3OC2=O
|
|
chemicalCompound:molecularF... |
C12H9N3O2S
|
|
chemicalCompound:moleculeId |
953816
|
|
chemicalCompound:mwFreebase |
259.284
|
|
chemicalCompound:alogp |
1.595
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
92.35
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.595
|
|
chemicalCompound:acdLogD |
2.595
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
259.284
|
|
chemicalCompound:acdMostBpk... |
2.951
|
|
chemicalCompound:chemblId |
CHEMBL1529932
|
|
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:3629609,
activity:3711748,
activity:3744910,
activity:3779440,
activity:3779648,
activity:3804171,
activity:3829100,
activity:3852055,
activity:3880162,
activity:3915304,
activity:3956613,
activity:4043148,
activity:4166746,
activity:4299332,
activity:4345910,
activity:4357118,
activity:4410727,
activity:4500821,
activity:4582181,
activity:4700820,
activity:4715238,
activity:4729319,
activity:4737420,
activity:4776851,
activity:4831694,
activity:4858262,
activity:4923728,
activity:4995409,
activity:5022164,
activity:5489762,
activity:5506894,
activity:5511103,
activity:5537425,
activity:5549924,
activity:5566868,
activity:5567576,
activity:5568218,
activity:5647621,
activity:5651181,
activity:5690245,
activity:5775586,
activity:5787098,
activity:5951784,
activity:5963631,
activity:5982416,
activity:6470485,
activity:6747396,
activity:6880356,
activity:7139013,
activity:7241005,
activity:7313759,
activity:7397200,
activity:7518015
|
