
 CHEMBL285803

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.2461    0.1017    0.0981 C   0  0  0  0  0
    2.6864    0.3134    0.1244 N   0  0  0  0  0
    3.3508    1.4945    0.1683 C   0  0  0  0  0
    2.8187    2.5916    0.1999 O   0  0  0  0  0
    4.6984    1.2479    0.1100 C   0  0  0  0  0
    4.7909   -0.1507    0.0635 C   0  0  0  0  0
    3.5681   -0.6448    0.0608 O   0  0  0  0  0
    6.0418   -1.0030   -0.0279 C   0  0  0  0  0
    7.3323   -0.2313    0.2772 C   0  0  0  0  0
    7.2748    1.3681   -0.5788 S   0  0  0  0  0
    5.8027    2.2606    0.0128 C   0  0  0  0  0
    7.4700    1.3253   -2.3941 C   0  0  0  0  0
   -1.5500   -2.5244   -0.9495 I   0  0  0  0  0
    0.7029    1.0692    0.1394 H   0  0  0  0  0
    0.9446   -0.5240    0.9622 H   0  0  0  0  0
    0.9738   -0.4172   -0.8448 H   0  0  0  0  0
    5.9834   -1.8427    0.6972 H   0  0  0  0  0
    6.0756   -1.4277   -1.0529 H   0  0  0  0  0
    7.3887    0.0058    1.3612 H   0  0  0  0  0
    8.2461   -0.8111    0.0296 H   0  0  0  0  0
    5.5468    2.9965   -0.7770 H   0  0  0  0  0
    5.9736    2.8101    0.9626 H   0  0  0  0  0
    8.5015    1.0219   -2.6602 H   0  0  0  0  0
    7.2995    2.3443   -2.7986 H   0  0  0  0  0
    6.7189    0.6313   -2.8285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  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 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
M  CHG  2  10   1  13  -1
M  END

>  <Chemical Name>
CHEMBL285803

>  <PubChem CID>
44275627

>  <Formula>
C8H12INO2S

>  <Molecular Weight>
313.153000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
BGNOSWUPDIOFLL-UHFFFAOYSA-M

