
 CHEMBL170310

 51 51  0  0  0  0  0  0  0  0999 V2000
    2.4676    5.7126   -0.1021 C   0  0  0  0  0
    3.1200    4.3153   -0.0972 C   0  0  0  0  0
    2.4546    3.2628   -0.9392 N   0  0  0  0  0
    1.0895    2.9448   -0.4144 C   0  0  0  0  0
    1.2326    1.6977    0.4355 C   0  0  0  0  0
    2.1529    0.8993   -0.4455 C   0  0  0  0  0
    3.2099    1.9527   -0.7828 C   0  0  0  0  0
    4.0909    1.4435   -1.9562 C   0  0  0  0  0
    5.1861    2.3361   -2.2992 N   0  0  0  0  0
    5.9684    2.0777   -3.3870 C   0  0  0  0  0
    5.7516    1.0738   -4.0514 O   0  0  0  0  0
    7.0468    3.0288   -3.8312 C   0  0  0  0  0
    7.5398    2.9655   -5.1614 C   0  0  0  0  0
    8.5294    3.8791   -5.5804 C   0  0  0  0  0
    9.0327    4.8312   -4.6982 C   0  0  0  0  0
    8.5637    4.8931   -3.3872 C   0  0  0  0  0
    7.5735    4.0039   -2.9543 C   0  0  0  0  0
    9.2356    6.1083   -2.2513 S   0  0  0  0  0
    8.1645    7.0229   -1.6387 O   0  0  0  0  0
    9.8669    5.4693   -1.0057 O   0  0  0  0  0
   10.4748    7.2079   -2.8633 N   0  0  0  0  0
    7.0267    2.0398   -6.0190 O   0  0  0  0  0
    7.3632    1.8898   -7.3475 C   0  0  0  0  0
    2.3349    3.7180   -2.3514 C   0  0  0  0  0
   -0.9812   -2.2534   -2.3930 I   0  0  0  0  0
    3.0683    6.3844    0.5474 H   0  0  0  0  0
    1.4401    5.7087    0.3082 H   0  0  0  0  0
    2.4597    6.1622   -1.1145 H   0  0  0  0  0
    3.1636    3.9828    0.9647 H   0  0  0  0  0
    4.1655    4.4645   -0.4334 H   0  0  0  0  0
    0.5774    3.7614    0.1279 H   0  0  0  0  0
    0.4043    2.6627   -1.2514 H   0  0  0  0  0
    0.2675    1.1960    0.6620 H   0  0  0  0  0
    1.7503    1.9477    1.3885 H   0  0  0  0  0
    1.5955    0.6095   -1.3681 H   0  0  0  0  0
    2.5603   -0.0210    0.0249 H   0  0  0  0  0
    3.8690    2.0013    0.1175 H   0  0  0  0  0
    3.4509    1.2851   -2.8497 H   0  0  0  0  0
    4.5221    0.4559   -1.6783 H   0  0  0  0  0
    5.3218    3.1910   -1.7542 H   0  0  0  0  0
    8.9117    3.8600   -6.5914 H   0  0  0  0  0
    9.7925    5.5222   -5.0394 H   0  0  0  0  0
    7.2404    4.0760   -1.9303 H   0  0  0  0  0
   11.2830    6.6334   -3.1918 H   0  0  0  0  0
   10.0774    7.7204   -3.6821 H   0  0  0  0  0
    7.1246    2.8173   -7.9101 H   0  0  0  0  0
    8.4404    1.6402   -7.4470 H   0  0  0  0  0
    6.7668    1.0575   -7.7750 H   0  0  0  0  0
    1.9191    2.9180   -3.0012 H   0  0  0  0  0
    3.3131    4.0410   -2.7641 H   0  0  0  0  0
    1.6325    4.5734   -2.4416 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  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 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  CHG  2   3   1  25  -1
M  END

>  <Chemical Name>
CHEMBL170310

>  <PubChem CID>
15629550

>  <Formula>
C16H26IN3O4S

>  <Molecular Weight>
483.365000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H25N3O4S.HI/c1-4-19(2)9-5-6-12(19)11-18-16(20)14-10-13(24(17,21)22)7-8-15(14)23-3;/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2-,17,18,20,21,22);1H

>  <InChI Key>
GGINIPYKGWMXAG-UHFFFAOYSA-N

