
 CHEMBL51234

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.6479    0.5825    0.8772 C   0  0  0  0  0
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    3.4515    5.1726   -2.9113 O   0  0  0  0  0
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    2.3150    6.6891    0.1244 C   0  0  0  0  0
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    2.1494    9.8875    2.0817 C   0  0  0  0  0
    1.6619   11.1377    2.1562 N   0  0  0  0  0
    2.2220   11.7764    3.5814 S   0  0  0  0  0
    3.1479   10.5211    4.1509 N   0  0  0  0  0
    3.0257    9.5270    3.2557 C   0  0  0  0  0
    3.6349    8.2552    3.3443 C   0  0  0  0  0
    3.3727    7.3759    2.2780 C   0  0  0  0  0
    0.8733    6.1291    0.2812 C   0  0  0  0  0
    0.1520    6.2292   -0.7483 O   0  0  0  0  0
    0.6214    5.6226    1.4124 O   0  0  0  0  0
    4.5652    6.9548   -1.0401 C   0  0  0  0  0
    4.5964    8.2034   -1.9084 C   0  0  0  0  0
    4.6995    8.1243   -3.3057 C   0  0  0  0  0
    4.7578    9.2822   -4.0968 C   0  0  0  0  0
    4.6374   10.5480   -3.5033 C   0  0  0  0  0
    4.5472   10.6403   -2.1053 C   0  0  0  0  0
    4.5481    9.4761   -1.3214 C   0  0  0  0  0
    4.5405   11.8886   -1.5313 O   0  0  0  0  0
    3.5790   12.0294   -0.4876 C   0  0  0  0  0
    4.6439   11.6462   -4.3304 O   0  0  0  0  0
    3.5724   12.5552   -4.1030 C   0  0  0  0  0
    4.7871    9.0779   -5.4541 O   0  0  0  0  0
    5.8625    9.7186   -6.1348 C   0  0  0  0  0
   -0.2079    1.3565   -3.2464 Cl  0  0  0  0  0
   -1.4558   -0.1548    0.8735 H   0  0  0  0  0
   -1.0900    1.5614    1.0931 H   0  0  0  0  0
    0.0608    0.2926    1.6585 H   0  0  0  0  0
    1.3969    3.6806   -3.3666 H   0  0  0  0  0
    2.8787    3.9097    0.6732 H   0  0  0  0  0
    1.5888    1.9402    1.2786 H   0  0  0  0  0
    1.2839    9.2023    0.1901 H   0  0  0  0  0
    4.2454    7.9700    4.1909 H   0  0  0  0  0
    3.7868    6.3681    2.3312 H   0  0  0  0  0
    5.2657    6.2197   -1.4603 H   0  0  0  0  0
    5.0163    7.1944   -0.0684 H   0  0  0  0  0
    4.7358    7.1516   -3.7931 H   0  0  0  0  0
    4.5258    9.5517   -0.2390 H   0  0  0  0  0
    3.3752   13.0968   -0.3621 H   0  0  0  0  0
    3.9902   11.6562    0.4536 H   0  0  0  0  0
    2.6314   11.5374   -0.7344 H   0  0  0  0  0
    2.6550   12.0559   -3.7725 H   0  0  0  0  0
    3.3580   13.0560   -5.0520 H   0  0  0  0  0
    3.8748   13.3303   -3.3928 H   0  0  0  0  0
    5.5155    9.9647   -7.1437 H   0  0  0  0  0
    6.6982    9.0188   -6.2266 H   0  0  0  0  0
    6.2313   10.6375   -5.6738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 36 37  1  0  0  0
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 37 59  1  0  0  0
 37 60  1  0  0  0
M  CHG  1  24  -1
M  END

>  <Chemical Name>
CHEMBL51234

>  <PubChem CID>
91930982

>  <Formula>
C27H22ClN2O7S-

>  <Molecular Weight>
553.990000

>  <IUPAC Name>
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-chloro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)C(=C(C2=CC3=NSN=C3C=C2)C(=O)[O-])CC4=CC(=C(C(=C4)OC)OC)OC)Cl

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)/C(=C(/C2=CC3=NSN=C3C=C2)\C(=O)[O-])/CC4=CC(=C(C(=C4)OC)OC)OC)Cl

>  <InChI Std. ID>
InChI=1S/C27H23ClN2O7S/c1-34-21-8-6-16(12-18(21)28)25(31)17(9-14-10-22(35-2)26(37-4)23(11-14)36-3)24(27(32)33)15-5-7-19-20(13-15)30-38-29-19/h5-8,10-13H,9H2,1-4H3,(H,32,33)/p-1/b24-17-

>  <InChI Key>
GAKQDXZHZRHZNZ-ULJHMMPZSA-M

