
 CHEMBL299572

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.4278    0.0111    2.5085 C   0  0  0  0  0
    1.6500    0.4303    1.3913 O   0  0  0  0  0
    2.3394    0.9551    0.3329 C   0  0  0  0  0
    1.5496    1.6636   -0.5780 C   0  0  0  0  0
    2.1137    2.2214   -1.7224 C   0  0  0  0  0
    3.4695    2.0355   -1.9810 C   0  0  0  0  0
    4.2652    1.2964   -1.0922 C   0  0  0  0  0
    3.7056    0.7946    0.0891 C   0  0  0  0  0
    5.6978    1.1237   -1.4442 C   0  0  0  0  0
    6.2559    2.0912   -1.9501 O   0  0  0  0  0
    6.4822   -0.1311   -1.1097 C   0  0  0  0  0
    5.9517   -1.3730   -1.0187 C   0  0  0  0  0
    6.6900   -2.5430   -0.5066 C   0  0  0  0  0
    6.5691   -2.8484    0.8689 C   0  0  0  0  0
    7.2628   -3.9926    1.3258 C   0  0  0  0  0
    7.2709   -4.4609    2.5831 N   0  0  0  0  0
    8.2228   -5.8236    2.5673 S   0  0  0  0  0
    8.6820   -5.8677    0.9706 N   0  0  0  0  0
    8.0927   -4.8180    0.3777 C   0  0  0  0  0
    8.1976   -4.4653   -0.9892 C   0  0  0  0  0
    7.4807   -3.3212   -1.3932 C   0  0  0  0  0
    4.5421   -1.7422   -1.4145 C   0  0  0  0  0
    3.7796   -2.2740   -0.5527 O   0  0  0  0  0
    4.0927   -1.3678   -2.5341 O   0  0  0  0  0
    7.9584    0.1688   -0.8703 C   0  0  0  0  0
    8.8800    0.0145   -2.0743 C   0  0  0  0  0
    8.4868    0.3415   -3.3782 C   0  0  0  0  0
    9.3774    0.2672   -4.4587 C   0  0  0  0  0
   10.7138   -0.1073   -4.2469 C   0  0  0  0  0
   11.1223   -0.4603   -2.9457 C   0  0  0  0  0
   10.2149   -0.3722   -1.8748 C   0  0  0  0  0
   12.4303   -0.8327   -2.7586 O   0  0  0  0  0
   12.6605   -1.8148   -1.7560 C   0  0  0  0  0
   11.5348   -0.1645   -5.3457 O   0  0  0  0  0
   12.8384    0.3827   -5.1778 C   0  0  0  0  0
    8.8380    0.6926   -5.6487 O   0  0  0  0  0
    9.1686   -0.0923   -6.7874 C   0  0  0  0  0
    2.0676   -1.7167   -1.7844 Na  0  0  0  0  0
    1.7351   -0.2872    3.3014 H   0  0  0  0  0
    3.0395    0.8354    2.8905 H   0  0  0  0  0
    3.0435   -0.8593    2.2614 H   0  0  0  0  0
    0.4900    1.8064   -0.3770 H   0  0  0  0  0
    1.5054    2.8046   -2.4091 H   0  0  0  0  0
    3.9130    2.4637   -2.8793 H   0  0  0  0  0
    4.3385    0.2527    0.7846 H   0  0  0  0  0
    5.9541   -2.2635    1.5420 H   0  0  0  0  0
    8.7895   -5.0489   -1.6829 H   0  0  0  0  0
    7.5360   -3.0277   -2.4436 H   0  0  0  0  0
    8.3255   -0.4771   -0.0625 H   0  0  0  0  0
    8.0822    1.1877   -0.4792 H   0  0  0  0  0
    7.4741    0.6802   -3.5845 H   0  0  0  0  0
   10.5466   -0.5768   -0.8608 H   0  0  0  0  0
   13.6682   -2.2121   -1.9096 H   0  0  0  0  0
   11.9542   -2.6476   -1.8387 H   0  0  0  0  0
   12.6308   -1.3681   -0.7577 H   0  0  0  0  0
   13.1716    0.7469   -6.1554 H   0  0  0  0  0
   13.5407   -0.3984   -4.8722 H   0  0  0  0  0
   12.8581    1.2299   -4.4839 H   0  0  0  0  0
    9.1865   -1.1636   -6.5613 H   0  0  0  0  0
   10.1118    0.2396   -7.2299 H   0  0  0  0  0
    8.3894    0.0762   -7.5378 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 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 25  1  0  0  0
 11 12  2  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 52  1  0  0  0
 32 33  1  0  0  0
 33 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
 34 35  1  0  0  0
 35 56  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
 36 37  1  0  0  0
 37 59  1  0  0  0
 37 60  1  0  0  0
 37 61  1  0  0  0
M  CHG  2  24  -1  38   1
M  END

>  <Chemical Name>
CHEMBL299572

>  <PubChem CID>
44295031

>  <Formula>
C27H23N2NaO7S

>  <Molecular Weight>
542.538000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C27H24N2O7S.Na/c1-33-18-7-5-6-17(13-18)25(30)19(10-15-11-22(34-2)26(36-4)23(12-15)35-3)24(27(31)32)16-8-9-20-21(14-16)29-37-28-20;/h5-9,11-14H,10H2,1-4H3,(H,31,32);/q;+1/p-1/b24-19-;

>  <InChI Key>
CVISJRIUKGXLPP-BMGIYVBOSA-M

