|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H12N6S3/c1-2-8-19-11-14-15-12(21-11)20-10-13-16-17-18(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
|
|
chemicalCompound:standardIn... |
WHUUOISPINJTGK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCSc1nnc(Sc2nnnn2c3ccccc3)s1
|
|
chemicalCompound:molecularF... |
C12H12N6S3
|
|
chemicalCompound:moleculeId |
906996
|
|
chemicalCompound:mwFreebase |
336.459
|
|
chemicalCompound:alogp |
3.806
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
148.22
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.083
|
|
chemicalCompound:acdLogD |
5.083
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
336.459
|
|
chemicalCompound:chemblId |
CHEMBL1483112
|
|
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:3644237,
activity:3748950,
activity:3781781,
activity:3888913,
activity:3896085,
activity:4174481,
activity:4395339,
activity:4401338,
activity:4450722,
activity:4493844,
activity:4507449,
activity:4543916,
activity:4585004,
activity:4587496,
activity:4590921,
activity:4634359,
activity:4842201,
activity:4849619,
activity:4983181,
activity:5004932,
activity:5393103,
activity:5613548,
activity:5657665,
activity:5777911,
activity:5862137,
activity:5873883,
activity:5879737,
activity:6437589,
activity:6469600,
activity:6555074,
activity:6757794,
activity:7068410,
activity:7182286,
activity:7202522,
activity:7258727,
activity:7363895,
activity:7492250
|
