
 MLS000047151

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.9732   -1.7133    0.4584 C   0  0  0  0  0
    5.8244   -0.8670    0.5255 O   0  0  0  0  0
    5.9352    0.2807   -0.1948 C   0  0  0  0  0
    6.9064    0.6061   -0.8625 O   0  0  0  0  0
    4.7436    1.1225   -0.0893 C   0  0  0  0  0
    3.8813    1.4403   -1.2877 C   0  0  0  0  0
    3.3473    0.5406   -0.2102 C   0  0  0  0  0
    4.8491    2.4069    1.1771 S   0  0  0  0  0
    3.8725    3.4451    0.9019 O   0  0  0  0  0
    4.8040    1.6987    2.4443 O   0  0  0  0  0
    6.4378    3.1372    1.0560 C   0  0  0  0  0
    7.3167    3.1372    2.1622 C   0  0  0  0  0
    8.6124    3.7005    2.1114 C   0  0  0  0  0
    9.1357    4.3096    0.9591 C   0  0  0  0  0
    8.2901    4.3382   -0.1776 C   0  0  0  0  0
    8.6007    4.8726   -1.3677 N   0  0  0  0  0
    7.2829    4.6328   -2.3472 S   0  0  0  0  0
    6.2544    3.8544   -1.3027 N   0  0  0  0  0
    6.9045    3.7386   -0.1330 C   0  0  0  0  0
    6.8618   -2.4963    1.2137 H   0  0  0  0  0
    7.8900   -1.1564    0.6753 H   0  0  0  0  0
    7.0306   -2.1840   -0.5280 H   0  0  0  0  0
    4.1473    0.9924   -2.2399 H   0  0  0  0  0
    3.4494    2.4302   -1.3879 H   0  0  0  0  0
    2.5604    0.9256    0.4313 H   0  0  0  0  0
    3.2468   -0.5169   -0.4300 H   0  0  0  0  0
    6.9933    2.6878    3.1037 H   0  0  0  0  0
    9.2332    3.6603    3.0082 H   0  0  0  0  0
   10.1320    4.7375    0.9339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
MLS000047151

>  <PubChem CID>
3244290

>  <Formula>
C11H10N2O4S2

>  <Molecular Weight>
298.331000

>  <IUPAC Name>
methyl 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)cyclopropane-1-carboxylate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)C1(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32

>  <Isomeric SMILES>
COC(=O)C1(CC1)S(=O)(=O)C2=CC=CC3=NSN=C32

>  <InChI Std. ID>
InChI=1S/C11H10N2O4S2/c1-17-10(14)11(5-6-11)19(15,16)8-4-2-3-7-9(8)13-18-12-7/h2-4H,5-6H2,1H3

>  <InChI Key>
BJRKOTLNYXDXHI-UHFFFAOYSA-N

