
 MLS000096632

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.8004    0.1945   -3.0611 C   0  0  0  0  0
    3.7729    0.8652   -4.0143 C   0  0  0  0  0
    5.0302    1.1294   -3.3729 O   0  0  0  0  0
    5.0674    2.2372   -2.5721 C   0  0  0  0  0
    4.1188    2.9805   -2.3610 O   0  0  0  0  0
    6.4788    2.4214   -2.0317 C   0  0  0  0  0
    6.4636    3.2225   -0.8541 O   0  0  0  0  0
    7.1387    4.4067   -0.8916 C   0  0  0  0  0
    6.5631    5.4410   -0.1486 C   0  0  0  0  0
    7.1744    6.6932   -0.0816 C   0  0  0  0  0
    8.3766    6.9009   -0.7590 C   0  0  0  0  0
    8.9724    5.8681   -1.4897 C   0  0  0  0  0
    8.3574    4.6135   -1.5418 C   0  0  0  0  0
    9.1677    8.4840   -0.6868 S   0  0  0  0  0
    9.3788    8.9228   -2.0477 O   0  0  0  0  0
    8.4882    9.3090    0.2871 O   0  0  0  0  0
   10.6804    8.1102   -0.0707 N   0  0  0  0  0
   10.8043    7.9199    1.3703 C   0  0  0  0  0
   12.2432    7.6745    1.7443 C   0  0  0  0  0
   13.0427    8.7178    2.2210 C   0  0  0  0  0
   14.3712    8.4556    2.5163 C   0  0  0  0  0
   14.9486    7.2457    2.3620 N   0  0  0  0  0
   14.1641    6.2536    1.8912 C   0  0  0  0  0
   12.8254    6.4160    1.5687 C   0  0  0  0  0
    1.8794   -0.0818   -3.5824 H   0  0  0  0  0
    2.5395    0.8565   -2.2297 H   0  0  0  0  0
    3.2448   -0.7057   -2.6248 H   0  0  0  0  0
    3.3542    1.7848   -4.4383 H   0  0  0  0  0
    3.9831    0.1910   -4.8514 H   0  0  0  0  0
    7.0768    2.8331   -2.8509 H   0  0  0  0  0
    6.8798    1.4427   -1.7483 H   0  0  0  0  0
    5.6224    5.2707    0.3726 H   0  0  0  0  0
    6.7057    7.4913    0.4898 H   0  0  0  0  0
    9.9132    6.0339   -2.0102 H   0  0  0  0  0
    8.8565    3.8129   -2.0789 H   0  0  0  0  0
   11.4296    8.6063   -0.5519 H   0  0  0  0  0
   10.1936    7.0702    1.6957 H   0  0  0  0  0
   10.4462    8.8065    1.9049 H   0  0  0  0  0
   12.6459    9.7185    2.3601 H   0  0  0  0  0
   15.0259    9.2371    2.8906 H   0  0  0  0  0
   14.6566    5.2927    1.7713 H   0  0  0  0  0
   12.2539    5.5783    1.1828 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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
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 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
MLS000096632

>  <PubChem CID>
1082996

>  <Formula>
C16H18N2O5S

>  <Molecular Weight>
350.389000

>  <IUPAC Name>
ethyl 2-[4-(pyridin-4-ylmethylsulfamoyl)phenoxy]acetate

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2

>  <Isomeric SMILES>
CCOC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2

>  <InChI Std. ID>
InChI=1S/C16H18N2O5S/c1-2-22-16(19)12-23-14-3-5-15(6-4-14)24(20,21)18-11-13-7-9-17-10-8-13/h3-10,18H,2,11-12H2,1H3

>  <InChI Key>
INMOBAGWVIAPNU-UHFFFAOYSA-N

