|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H9N3OS/c13-7-8-1-3-9(4-2-8)15-12(16)11-10(14-15)5-6-17-11/h1-4,16H,5-6H2
|
|
chemicalCompound:standardIn... |
UCUQCVBJVHIQOV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1c2SCCc2nn1c3ccc(cc3)C#N
|
|
chemicalCompound:molecularF... |
C12 H9 N3 O S
|
|
chemicalCompound:moleculeId |
140232
|
|
chemicalCompound:mwFreebase |
243.284
|
|
chemicalCompound:alogp |
2.576
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
87.14
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
6.919
|
|
chemicalCompound:acdLogP |
1.13
|
|
chemicalCompound:acdLogD |
0.518
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
243.284
|
|
chemicalCompound:acdMostBpk... |
2.101
|
|
chemicalCompound:chemblId |
CHEMBL84684
|
|
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:288494,
activity:288495,
activity:288496,
activity:288497,
activity:288498,
activity:288499,
activity:288500,
activity:288501,
activity:288502,
activity:288503,
activity:288504,
activity:288505,
activity:288506,
activity:288507
|
