
 CHEMBL48411

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1345    1.8162   -1.4616 C   0  0  0  0  0
    4.0048    2.1790   -0.3915 O   0  0  0  0  0
    3.8131    1.4261    0.7369 C   0  0  0  0  0
    3.3040    2.1356    1.8345 C   0  0  0  0  0
    3.1214    1.5055    3.0649 C   0  0  0  0  0
    3.4887    0.1727    3.2182 C   0  0  0  0  0
    4.0298   -0.5325    2.1384 C   0  0  0  0  0
    4.1659    0.0771    0.8755 C   0  0  0  0  0
    4.7138   -0.7209   -0.2624 C   0  0  0  0  0
    5.4802   -0.1895   -1.0582 O   0  0  0  0  0
    4.3914   -2.1943   -0.3997 C   0  0  0  0  0
    3.1549   -2.6969   -0.1587 C   0  0  0  0  0
    2.7817   -4.1242   -0.2092 C   0  0  0  0  0
    3.3106   -4.9951    0.7673 C   0  0  0  0  0
    2.8862   -6.3433    0.7080 C   0  0  0  0  0
    3.2895   -7.3328    1.5206 N   0  0  0  0  0
    2.4736   -8.6969    1.0369 S   0  0  0  0  0
    1.5895   -8.0996   -0.2370 N   0  0  0  0  0
    1.8952   -6.7965   -0.3308 C   0  0  0  0  0
    1.3749   -5.8878   -1.2807 C   0  0  0  0  0
    1.8503   -4.5643   -1.1920 C   0  0  0  0  0
    1.9533   -1.8463    0.1775 C   0  0  0  0  0
    1.3427   -2.0310    1.2707 O   0  0  0  0  0
    1.6251   -0.9009   -0.5963 O   0  0  0  0  0
    5.5421   -2.9947   -0.9945 C   0  0  0  0  0
    6.7071   -3.2624   -0.0613 C   0  0  0  0  0
    7.6654   -2.2784    0.1985 C   0  0  0  0  0
    8.7429   -2.5495    1.0429 C   0  0  0  0  0
    8.8949   -3.8012    1.6652 C   0  0  0  0  0
    7.9387   -4.7987    1.4086 C   0  0  0  0  0
    6.8625   -4.5190    0.5465 C   0  0  0  0  0
    8.0461   -5.9948    2.0713 O   0  0  0  0  0
    7.4588   -7.1318    1.4489 C   0  0  0  0  0
    9.9822   -3.8997    2.4994 O   0  0  0  0  0
   10.5317   -5.1905    2.7173 C   0  0  0  0  0
    9.6169   -1.5194    1.2930 O   0  0  0  0  0
   10.7985   -1.6459    0.5022 C   0  0  0  0  0
    0.3117   -0.1560    1.0028 Na  0  0  0  0  0
    3.1288    2.6479   -2.1739 H   0  0  0  0  0
    2.1063    1.6708   -1.1159 H   0  0  0  0  0
    3.4915    0.9339   -1.9967 H   0  0  0  0  0
    3.0689    3.1917    1.7268 H   0  0  0  0  0
    2.7326    2.0652    3.9120 H   0  0  0  0  0
    3.3768   -0.3204    4.1813 H   0  0  0  0  0
    4.3349   -1.5654    2.2964 H   0  0  0  0  0
    3.9911   -4.6591    1.5405 H   0  0  0  0  0
    0.6522   -6.1939   -2.0256 H   0  0  0  0  0
    1.4629   -3.8402   -1.9117 H   0  0  0  0  0
    5.9263   -2.4838   -1.8884 H   0  0  0  0  0
    5.1835   -3.9530   -1.3909 H   0  0  0  0  0
    7.5912   -1.2936   -0.2585 H   0  0  0  0  0
    6.1143   -5.2784    0.3446 H   0  0  0  0  0
    7.8248   -8.0210    1.9710 H   0  0  0  0  0
    7.7609   -7.2134    0.3992 H   0  0  0  0  0
    6.3695   -7.1160    1.5488 H   0  0  0  0  0
    9.9792   -5.7185    3.4999 H   0  0  0  0  0
   11.5555   -5.0565    3.0819 H   0  0  0  0  0
   10.5913   -5.7775    1.7945 H   0  0  0  0  0
   10.7514   -0.9231   -0.3187 H   0  0  0  0  0
   10.9565   -2.6486    0.0880 H   0  0  0  0  0
   11.6575   -1.3943    1.1316 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 45  1  0  0  0
  8  9  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
 21 48  1  0  0  0
 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>
CHEMBL48411

>  <PubChem CID>
44295155

>  <Formula>
C27H23N2NaO7S

>  <Molecular Weight>
542.538000

>  <IUPAC Name>
sodium;(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(2-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=C1C(=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=C1C(=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/c1-33-21-8-6-5-7-17(21)25(30)18(11-15-12-22(34-2)26(36-4)23(13-15)35-3)24(27(31)32)16-9-10-19-20(14-16)29-37-28-19;/h5-10,12-14H,11H2,1-4H3,(H,31,32);/q;+1/p-1/b24-18-;

>  <InChI Key>
GPJZMKOGHIRKMC-XWASNXTISA-M

