
 CHEMBL285803

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.3169   -0.3252   -0.0065 C   0  0  0  0  0
    2.6407    0.0417    0.4294 N   0  0  0  0  0
    3.1958    1.2891    0.2067 C   0  0  0  0  0
    2.6285    2.3595    0.0798 O   0  0  0  0  0
    4.6389    1.0986    0.1125 C   0  0  0  0  0
    4.7815   -0.2217    0.0701 C   0  0  0  0  0
    3.6175   -0.9612    0.1786 O   0  0  0  0  0
    6.0799   -0.9335   -0.0527 C   0  0  0  0  0
    7.2737   -0.0536    0.3151 C   0  0  0  0  0
    7.3220    1.6188   -0.4002 S   0  0  0  0  0
    5.6382    2.1736    0.0298 C   0  0  0  0  0
    7.0392    1.2174   -2.1335 C   0  0  0  0  0
    0.6362    0.5235    0.1093 H   0  0  0  0  0
    0.9692   -1.1667    0.5960 H   0  0  0  0  0
    1.3492   -0.6176   -1.0624 H   0  0  0  0  0
    6.0815   -1.8105    0.6054 H   0  0  0  0  0
    6.1858   -1.3135   -1.0750 H   0  0  0  0  0
    7.3118    0.0801    1.4029 H   0  0  0  0  0
    8.2024   -0.5564    0.0245 H   0  0  0  0  0
    5.3476    2.9380   -0.6977 H   0  0  0  0  0
    5.7191    2.6603    1.0076 H   0  0  0  0  0
    7.8925    0.6456   -2.5067 H   0  0  0  0  0
    6.9745    2.1534   -2.6950 H   0  0  0  0  0
    6.1224    0.6517   -2.2995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  CHG  1  10   1
M  END

>  <Chemical Name>
CHEMBL285803

>  <PubChem CID>
44275628

>  <Formula>
C8H12NO2S+

>  <Molecular Weight>
186.249000

>  <IUPAC Name>
2,5-dimethyl-6,7-dihydro-4H-thiopyrano[3,4-d][1,2]oxazol-5-ium-3-one

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C(=O)C2=C(O1)CC[S+](C2)C

>  <Isomeric SMILES>
CN1C(=O)C2=C(O1)CC[S+](C2)C

>  <InChI Std. ID>
InChI=1S/C8H12NO2S/c1-9-8(10)6-5-12(2)4-3-7(6)11-9/h3-5H2,1-2H3/q+1

>  <InChI Key>
CRMJKTTYCFUCBM-UHFFFAOYSA-N

