
 CHEMBL52338

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.3415    3.9170   -6.6001 C   0  0  0  0  0
    5.4899    2.3940   -6.7240 C   0  0  0  0  0
    4.4939    1.6866   -5.7868 C   0  0  0  0  0
    5.1469    1.9861   -8.1662 C   0  0  0  0  0
    6.8743    1.9983   -6.5531 O   0  0  0  0  0
    7.3214    1.9491   -5.2641 C   0  0  0  0  0
    7.9370    3.0545   -4.6880 C   0  0  0  0  0
    8.3291    3.0076   -3.3469 C   0  0  0  0  0
    8.1246    1.8484   -2.5824 C   0  0  0  0  0
    7.5815    0.7188   -3.2106 C   0  0  0  0  0
    7.2092    0.7593   -4.5524 C   0  0  0  0  0
    8.3902    1.8709   -1.0865 C   0  0  0  0  0
    9.1374    0.6461   -0.5602 C   0  0  0  0  0
    8.4992   -0.3581    0.0913 C   0  0  0  0  0
    9.0058   -1.6193    0.6582 C   0  0  0  0  0
    9.8963   -1.5987    1.7483 C   0  0  0  0  0
   10.3267   -2.8599    2.2305 C   0  0  0  0  0
   11.1850   -3.0649    3.2433 N   0  0  0  0  0
   11.3553   -4.7130    3.3847 S   0  0  0  0  0
   10.3182   -5.2421    2.2023 N   0  0  0  0  0
    9.8180   -4.1408    1.6203 C   0  0  0  0  0
    8.9041   -4.1199    0.5443 C   0  0  0  0  0
    8.5313   -2.8427    0.0906 C   0  0  0  0  0
    7.0209   -0.2278    0.3570 C   0  0  0  0  0
    6.6283    0.4321    1.3633 O   0  0  0  0  0
    6.1876   -0.7452   -0.4432 O   0  0  0  0  0
   10.6225    0.7922   -0.7864 C   0  0  0  0  0
   11.1191    1.9055   -0.9683 O   0  0  0  0  0
   11.5580   -0.3437   -0.7506 C   0  0  0  0  0
   12.6946   -0.2172    0.0564 C   0  0  0  0  0
   13.6258   -1.2510    0.1158 C   0  0  0  0  0
   13.4507   -2.4011   -0.6570 C   0  0  0  0  0
   12.3270   -2.5164   -1.4811 C   0  0  0  0  0
   11.3816   -1.4827   -1.5389 C   0  0  0  0  0
   14.4312   -3.3415   -0.5046 O   0  0  0  0  0
   14.5712   -4.2786   -1.5637 C   0  0  0  0  0
    4.5808    0.1011    0.7952 Na  0  0  0  0  0
    6.0592    4.4350   -7.2463 H   0  0  0  0  0
    5.5324    4.2563   -5.5768 H   0  0  0  0  0
    4.3308    4.2429   -6.8707 H   0  0  0  0  0
    4.6429    1.9788   -4.7407 H   0  0  0  0  0
    4.6020    0.5984   -5.8430 H   0  0  0  0  0
    3.4595    1.9368   -6.0453 H   0  0  0  0  0
    5.8113    2.4832   -8.8821 H   0  0  0  0  0
    4.1112    2.2329   -8.4244 H   0  0  0  0  0
    5.2906    0.9081   -8.3075 H   0  0  0  0  0
    8.0935    3.9584   -5.2675 H   0  0  0  0  0
    8.7808    3.8892   -2.8961 H   0  0  0  0  0
    7.4152   -0.2040   -2.6590 H   0  0  0  0  0
    6.7904   -0.1235   -5.0248 H   0  0  0  0  0
    7.4166    2.0037   -0.6009 H   0  0  0  0  0
    8.9335    2.7853   -0.8141 H   0  0  0  0  0
   10.2514   -0.6787    2.1972 H   0  0  0  0  0
    8.5169   -5.0288    0.1030 H   0  0  0  0  0
    7.8300   -2.7970   -0.7464 H   0  0  0  0  0
   12.8530    0.6866    0.6423 H   0  0  0  0  0
   14.4975   -1.1557    0.7545 H   0  0  0  0  0
   12.1529   -3.4048   -2.0815 H   0  0  0  0  0
   10.5198   -1.5728   -2.1933 H   0  0  0  0  0
   15.4781   -4.8615   -1.3736 H   0  0  0  0  0
   14.6960   -3.7720   -2.5272 H   0  0  0  0  0
   13.7283   -4.9754   -1.5862 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 27  1  0  0  0
 13 14  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
M  CHG  2  26  -1  37   1
M  END

>  <Chemical Name>
CHEMBL52338

>  <PubChem CID>
44294579

>  <Formula>
C28H25N2NaO5S

>  <Molecular Weight>
524.567000

>  <IUPAC Name>
sodium;(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC1=CC=C(C=C1)CC(=C(C2=CC3=NSN=C3C=C2)C(=O)[O-])C(=O)C4=CC=C(C=C4)OC.[Na+]

>  <Isomeric SMILES>
CC(C)(C)OC1=CC=C(C=C1)C/C(=C(\C2=CC3=NSN=C3C=C2)/C(=O)[O-])/C(=O)C4=CC=C(C=C4)OC.[Na+]

>  <InChI Std. ID>
InChI=1S/C28H26N2O5S.Na/c1-28(2,3)35-21-10-5-17(6-11-21)15-22(26(31)18-7-12-20(34-4)13-8-18)25(27(32)33)19-9-14-23-24(16-19)30-36-29-23;/h5-14,16H,15H2,1-4H3,(H,32,33);/q;+1/p-1/b25-22-;

>  <InChI Key>
DXIOGBZFNYYYCJ-SIZUISDESA-M

