
 SCHEMBL2193525

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.4261    1.3118   -0.3081 C   0  0  0  0  0
   -1.0752    1.1352   -0.4782 C   0  0  0  0  0
   -1.4569   -0.3981   -1.3593 S   0  0  0  0  0
   -0.6352   -1.5788   -0.2620 C   0  0  0  0  0
    0.8326   -1.2361   -0.0443 C   0  0  0  0  0
    1.1396    0.1860    0.4560 C   0  0  0  0  0
    1.0445    0.3413    1.9046 N   0  0  0  0  0
   -0.0514    0.1208    2.7074 C   0  0  0  0  0
    0.1981    0.3671    3.9804 N   0  0  0  0  0
    1.4881    0.7675    3.9903 C   0  0  0  0  0
    2.0416    0.7710    2.7390 C   0  0  0  0  0
    3.3442    1.1621    2.5215 N   0  0  0  0  0
    4.1528    1.5805    3.6337 C   0  0  0  0  0
    5.2975    1.9239    3.4157 O   0  0  0  0  0
    3.5084    1.5569    4.9749 C   0  0  0  0  0
    2.2314    1.1635    5.1210 C   0  0  0  0  0
    0.8829    1.3977   -1.3039 H   0  0  0  0  0
    0.6128    2.2729    0.1886 H   0  0  0  0  0
   -1.4757    1.9692   -1.0640 H   0  0  0  0  0
   -1.5967    1.1437    0.4825 H   0  0  0  0  0
   -1.1837   -1.6335    0.6809 H   0  0  0  0  0
   -0.7100   -2.5702   -0.7214 H   0  0  0  0  0
    1.2677   -1.9731    0.6432 H   0  0  0  0  0
    1.3565   -1.3773   -1.0002 H   0  0  0  0  0
    2.2103    0.3287    0.2508 H   0  0  0  0  0
   -1.0113   -0.2098    2.3325 H   0  0  0  0  0
    3.7731    1.1762    1.6073 H   0  0  0  0  0
    4.1210    1.8720    5.8101 H   0  0  0  0  0
    1.7550    1.1453    6.0958 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2193525

>  <PubChem CID>
58345698

>  <Formula>
C11H13N3OS

>  <Molecular Weight>
235.305000

>  <IUPAC Name>
3-(thian-4-yl)-4H-imidazo[4,5-b]pyridin-5-one

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CSCCC1N2C=NC3=C2NC(=O)C=C3

>  <Isomeric SMILES>
C1CSCCC1N2C=NC3=C2NC(=O)C=C3

>  <InChI Std. ID>
InChI=1S/C11H13N3OS/c15-10-2-1-9-11(13-10)14(7-12-9)8-3-5-16-6-4-8/h1-2,7-8H,3-6H2,(H,13,15)

>  <InChI Key>
IGPQODKKUPSIDR-UHFFFAOYSA-N

