
 CHEMBL1435065

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2598   -0.1553   -1.9557 C   0  0  0  0  0
    2.4799    0.6923   -0.9674 C   0  0  0  0  0
    3.2191    1.8933   -0.7133 O   0  0  0  0  0
    4.0537    1.8724    0.3606 C   0  0  0  0  0
    4.1521    0.9349    1.1433 O   0  0  0  0  0
    4.9087    3.0444    0.3320 C   0  0  0  0  0
    4.6588    4.3607   -0.0445 C   0  0  0  0  0
    5.8703    5.1427   -0.0966 C   0  0  0  0  0
    6.9564    4.4017    0.3377 C   0  0  0  0  0
    6.5455    2.8176    0.7913 S   0  0  0  0  0
    6.1274    6.5091   -0.5302 C   0  0  0  0  0
    5.7121    7.5963    0.2432 C   0  0  0  0  0
    6.0468    8.8987   -0.1369 C   0  0  0  0  0
    6.8269    9.1197   -1.2714 C   0  0  0  0  0
    7.2643    8.0403   -2.0361 C   0  0  0  0  0
    6.9102    6.7395   -1.6718 C   0  0  0  0  0
    3.0618    4.9017   -0.4865 S   0  0  0  0  0
    2.9978    4.6328   -1.9017 O   0  0  0  0  0
    2.2074    4.2350    0.4793 O   0  0  0  0  0
    2.8624    6.5575   -0.1661 N   0  0  0  0  0
    2.1309    7.2688   -1.1849 C   0  0  0  0  0
    2.8294    7.8097   -2.2642 C   0  0  0  0  0
    2.1365    8.4559   -3.2860 C   0  0  0  0  0
    0.7461    8.5427   -3.2367 C   0  0  0  0  0
    0.0408    7.9840   -2.1660 C   0  0  0  0  0
    0.7275    7.3333   -1.1382 C   0  0  0  0  0
    0.1276    6.8266   -0.0130 O   0  0  0  0  0
   -1.1320    6.1915   -0.2199 C   0  0  0  0  0
    2.7244   -1.0790   -2.1897 H   0  0  0  0  0
    4.2474   -0.4093   -1.5575 H   0  0  0  0  0
    3.4277    0.4009   -2.8845 H   0  0  0  0  0
    2.2653    0.1358   -0.0483 H   0  0  0  0  0
    1.5187    0.9842   -1.4021 H   0  0  0  0  0
    7.9885    4.7216    0.4113 H   0  0  0  0  0
    5.1304    7.4431    1.1487 H   0  0  0  0  0
    5.7072    9.7407    0.4610 H   0  0  0  0  0
    7.1016   10.1330   -1.5532 H   0  0  0  0  0
    7.8898    8.2094   -2.9094 H   0  0  0  0  0
    7.2723    5.9067   -2.2714 H   0  0  0  0  0
    2.3234    6.5966    0.7058 H   0  0  0  0  0
    3.9109    7.7352   -2.3133 H   0  0  0  0  0
    2.6823    8.8905   -4.1195 H   0  0  0  0  0
    0.2082    9.0546   -4.0316 H   0  0  0  0  0
   -1.0372    8.1007   -2.1503 H   0  0  0  0  0
   -1.0085    5.2780   -0.8107 H   0  0  0  0  0
   -1.8734    6.8523   -0.6772 H   0  0  0  0  0
   -1.5249    5.9103    0.7625 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
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  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1435065

>  <PubChem CID>
16026545

>  <Formula>
C20H19NO5S2

>  <Molecular Weight>
417.494000

>  <IUPAC Name>
ethyl 3-[(2-methoxyphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(C(=CS1)C2=CC=CC=C2)S(=O)(=O)NC3=CC=CC=C3OC

>  <Isomeric SMILES>
CCOC(=O)C1=C(C(=CS1)C2=CC=CC=C2)S(=O)(=O)NC3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C20H19NO5S2/c1-3-26-20(22)18-19(15(13-27-18)14-9-5-4-6-10-14)28(23,24)21-16-11-7-8-12-17(16)25-2/h4-13,21H,3H2,1-2H3

>  <InChI Key>
AAMZEKULWNUJPX-UHFFFAOYSA-N

