
 CHEMBL278618

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.1908   -1.0963    0.4108 C   0  0  0  0  0
    2.5406    0.1205    0.1006 O   0  0  0  0  0
    3.3312    1.2155    0.0803 C   0  0  0  0  0
    2.6584    2.3705    0.1008 N   0  0  0  0  0
    3.6204    3.3631    0.0451 O   0  0  0  0  0
    4.8380    2.7837   -0.0251 C   0  0  0  0  0
    4.7334    1.4125    0.0030 C   0  0  0  0  0
    5.8714    0.4751   -0.0967 C   0  0  0  0  0
    7.5319    1.2227    0.0648 S   0  0  0  0  0
    7.2096    2.8641   -0.6642 C   0  0  0  0  0
    6.0280    3.6463   -0.0987 C   0  0  0  0  0
    7.4729    1.6447    1.8157 C   0  0  0  0  0
    2.4233   -1.8701    0.5101 H   0  0  0  0  0
    3.7201   -1.0357    1.3673 H   0  0  0  0  0
    3.8602   -1.4040   -0.3983 H   0  0  0  0  0
    5.8161   -0.3122    0.6599 H   0  0  0  0  0
    5.8539   -0.0030   -1.0824 H   0  0  0  0  0
    7.0654    2.6925   -1.7379 H   0  0  0  0  0
    8.1273    3.4520   -0.5539 H   0  0  0  0  0
    5.8318    4.5160   -0.7361 H   0  0  0  0  0
    6.2638    4.0317    0.8991 H   0  0  0  0  0
    8.2851    2.3412    2.0391 H   0  0  0  0  0
    7.6303    0.7294    2.3929 H   0  0  0  0  0
    6.5231    2.0838    2.1213 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
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  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 12  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 19  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   9   1
M  END

>  <Chemical Name>
CHEMBL278618

>  <PubChem CID>
44275648

>  <Formula>
C8H12NO2S+

>  <Molecular Weight>
186.249000

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

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=NOC2=C1C[S+](CC2)C

>  <Isomeric SMILES>
COC1=NOC2=C1C[S+](CC2)C

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

>  <InChI Key>
CJTCBKDFCKEXIX-UHFFFAOYSA-N

