
 CHEMBL299328

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.2425    6.1263   -4.6416 C   0  0  0  0  0
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    1.0267    6.2293   -4.3213 C   0  0  0  0  0
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    3.2468    4.6754   -3.7340 C   0  0  0  0  0
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    1.4363    4.9023   -7.6460 C   0  0  0  0  0
    3.5159    4.1479   -6.0406 O   0  0  0  0  0
    4.6991    4.8401   -6.4330 C   0  0  0  0  0
    2.8790    4.9735   -1.2326 C   0  0  0  0  0
    3.7939    5.9640   -0.5165 C   0  0  0  0  0
    5.0391    5.6195   -0.1034 C   0  0  0  0  0
    6.0057    6.3295    0.7620 C   0  0  0  0  0
    5.6176    6.7537    2.0515 C   0  0  0  0  0
    6.5964    7.4372    2.8136 C   0  0  0  0  0
    6.4241    7.9546    4.0420 N   0  0  0  0  0
    7.8757    8.6338    4.4717 S   0  0  0  0  0
    8.7907    8.3164    3.1234 N   0  0  0  0  0
    7.9881    7.6539    2.2737 C   0  0  0  0  0
    8.3503    7.1827    0.9939 C   0  0  0  0  0
    7.3300    6.5356    0.2721 C   0  0  0  0  0
    5.5828    4.2274   -0.4887 C   0  0  0  0  0
    5.4524    3.3384    0.3962 O   0  0  0  0  0
    6.0620    4.1550   -1.6570 O   0  0  0  0  0
    3.0845    7.2319   -0.1208 C   0  0  0  0  0
    1.8691    7.2206    0.0913 O   0  0  0  0  0
    3.7814    8.5291    0.0636 C   0  0  0  0  0
    4.8704    8.9276   -0.7188 C   0  0  0  0  0
    5.4605   10.1408   -0.4122 C   0  0  0  0  0
    4.9863   10.9536    0.5952 C   0  0  0  0  0
    3.8910   10.6123    1.3532 C   0  0  0  0  0
    3.2830    9.3855    1.0782 C   0  0  0  0  0
    5.7156   12.0938    0.7339 O   0  0  0  0  0
    6.7341   11.8818   -0.2640 C   0  0  0  0  0
    6.5503   10.6736   -1.0302 O   0  0  0  0  0
   -1.7740    6.1510   -3.6856 H   0  0  0  0  0
   -1.0058    5.0856   -4.8954 H   0  0  0  0  0
   -1.9065    6.5203   -5.4166 H   0  0  0  0  0
    0.8644    6.5628   -2.2029 H   0  0  0  0  0
    4.1014    4.0356   -3.5080 H   0  0  0  0  0
    0.6837    5.0560   -8.4265 H   0  0  0  0  0
    1.3255    3.8733   -7.2890 H   0  0  0  0  0
    2.4129    5.0712   -8.1081 H   0  0  0  0  0
    4.5850    5.9293   -6.3981 H   0  0  0  0  0
    4.9105    4.5620   -7.4717 H   0  0  0  0  0
    5.5435    4.5204   -5.8158 H   0  0  0  0  0
    3.2671    3.9492   -1.1942 H   0  0  0  0  0
    1.9371    4.8846   -0.6724 H   0  0  0  0  0
    4.6256    6.5732    2.4478 H   0  0  0  0  0
    9.3473    7.3071    0.5915 H   0  0  0  0  0
    7.5795    6.1591   -0.7240 H   0  0  0  0  0
    5.2599    8.3070   -1.5175 H   0  0  0  0  0
    3.5221   11.2609    2.1393 H   0  0  0  0  0
    2.4214    9.0754    1.6671 H   0  0  0  0  0
    6.7319   12.7367   -0.9504 H   0  0  0  0  0
    7.7096   11.8387    0.2365 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
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 13 51  1  0  0  0
 14 28  1  0  0  0
 14 15  2  0  0  0
 15 25  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 30 31  2  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 38  1  0  0  0
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 36 37  1  0  0  0
 37 38  1  0  0  0
 37 58  1  0  0  0
 37 59  1  0  0  0
M  CHG  1  27  -1
M  END

>  <Chemical Name>
CHEMBL299328

>  <PubChem CID>
91930974

>  <Formula>
C27H21N2O8S-

>  <Molecular Weight>
533.531000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC(=C(C2=CC3=NSN=C3C=C2)C(=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C/C(=C(\C2=CC3=NSN=C3C=C2)/C(=O)[O-])/C(=O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C27H22N2O8S/c1-33-22-9-14(10-23(34-2)26(22)35-3)8-17(25(30)16-5-7-20-21(12-16)37-13-36-20)24(27(31)32)15-4-6-18-19(11-15)29-38-28-18/h4-7,9-12H,8,13H2,1-3H3,(H,31,32)/p-1/b24-17-

>  <InChI Key>
ATSWUMLNRALZCC-ULJHMMPZSA-M

