
 CHEMBL170622

 47 47  0  0  0  0  0  0  0  0999 V2000
    2.4362    6.3895   -2.5026 C   0  0  0  0  0
    2.2798    4.9494   -2.9668 C   0  0  0  0  0
    2.7175    3.7886   -1.6289 S   0  0  0  0  0
    1.9172    3.9139    0.0427 C   0  0  0  0  0
    3.0379    4.3133    0.9952 C   0  0  0  0  0
    4.2248    3.4527    0.5890 C   0  0  0  0  0
    4.4343    3.7336   -0.9033 C   0  0  0  0  0
    5.3307    2.6731   -1.5530 C   0  0  0  0  0
    5.5676    2.9532   -2.9598 N   0  0  0  0  0
    6.3540    2.1267   -3.7128 C   0  0  0  0  0
    6.8497    1.1428   -3.1791 O   0  0  0  0  0
    6.6411    2.3877   -5.1760 C   0  0  0  0  0
    7.5282    1.5343   -5.8942 C   0  0  0  0  0
    7.7895    1.7886   -7.2576 C   0  0  0  0  0
    7.1983    2.8684   -7.9050 C   0  0  0  0  0
    6.3393    3.7173   -7.2114 C   0  0  0  0  0
    6.0576    3.4814   -5.8624 C   0  0  0  0  0
    5.6045    5.1290   -8.0426 S   0  0  0  0  0
    6.1072    6.4665   -7.4787 O   0  0  0  0  0
    6.0111    5.2437   -9.5201 O   0  0  0  0  0
    3.8456    5.2683   -8.0462 N   0  0  0  0  0
    8.1223    0.4898   -5.2520 O   0  0  0  0  0
    9.1163   -0.3167   -5.7677 C   0  0  0  0  0
    1.1838   -1.4266    2.8570 I   0  0  0  0  0
    2.1619    7.0789   -3.3283 H   0  0  0  0  0
    3.4883    6.5845   -2.2067 H   0  0  0  0  0
    1.7702    6.5863   -1.6360 H   0  0  0  0  0
    2.9308    4.7547   -3.8444 H   0  0  0  0  0
    1.2329    4.7545   -3.2802 H   0  0  0  0  0
    1.1012    4.6657    0.0758 H   0  0  0  0  0
    1.5148    2.9102    0.2977 H   0  0  0  0  0
    2.7406    4.1746    2.0562 H   0  0  0  0  0
    3.3046    5.3822    0.8355 H   0  0  0  0  0
    3.9439    2.3863    0.7468 H   0  0  0  0  0
    5.1412    3.6671    1.1795 H   0  0  0  0  0
    4.8757    4.7504   -1.0010 H   0  0  0  0  0
    4.8500    1.6751   -1.4493 H   0  0  0  0  0
    6.3072    2.6593   -1.0202 H   0  0  0  0  0
    5.1416    3.7927   -3.3663 H   0  0  0  0  0
    8.4562    1.1542   -7.8253 H   0  0  0  0  0
    7.4173    3.0474   -8.9499 H   0  0  0  0  0
    5.3858    4.1661   -5.3753 H   0  0  0  0  0
    3.4524    4.3629   -8.3871 H   0  0  0  0  0
    3.5315    5.4180   -7.0619 H   0  0  0  0  0
    9.3990   -1.0707   -5.0038 H   0  0  0  0  0
   10.0134    0.2942   -6.0047 H   0  0  0  0  0
    8.7608   -0.8516   -6.6729 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
M  CHG  2   3   1  24  -1
M  END

>  <Chemical Name>
CHEMBL170622

>  <PubChem CID>
44382263

>  <Formula>
C15H23IN2O4S2

>  <Molecular Weight>
486.383000

>  <IUPAC Name>
N-[(1-ethylthiolan-1-ium-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC[S+]1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC.[I-]

>  <Isomeric SMILES>
CC[S+]1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC.[I-]

>  <InChI Std. ID>
InChI=1S/C15H22N2O4S2.HI/c1-3-22-8-4-5-11(22)10-17-15(18)13-9-12(23(16,19)20)6-7-14(13)21-2;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2-,16,17,18,19,20);1H

>  <InChI Key>
GSMKULASQMUADZ-UHFFFAOYSA-N

