
 CHEMBL240925

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.4196    0.7127   -1.4750 C   0  0  0  0  0
    1.8248    0.4857   -1.4920 O   0  0  0  0  0
    2.6086    1.5025   -1.0092 C   0  0  0  0  0
    2.5081    2.0408    0.2824 C   0  0  0  0  0
    3.4463    2.9806    0.7305 C   0  0  0  0  0
    4.5136    3.3699   -0.0820 C   0  0  0  0  0
    4.6209    2.8510   -1.3710 C   0  0  0  0  0
    3.6775    1.9207   -1.8252 C   0  0  0  0  0
    3.9048    1.2349   -3.5865 Br  0  0  0  0  0
    5.5185    4.2927    0.4480 C   0  0  0  0  0
    6.5629    3.9980    1.2540 C   0  0  0  0  0
    6.9189    2.6306    1.7198 C   0  0  0  0  0
    7.6216    2.3866    2.6897 O   0  0  0  0  0
    6.4425    1.6216    0.9708 O   0  0  0  0  0
    7.3484    4.9925    1.8295 O   0  0  0  0  0
    7.9633    6.2292    0.9735 S   0  0  0  0  0
    8.5213    5.6778   -0.2443 O   0  0  0  0  0
    6.8614    7.1797    0.7782 O   0  0  0  0  0
    8.9255    6.8920    1.8576 O   0  0  0  0  0
    1.2171    1.5006    1.5695 Br  0  0  0  0  0
    8.0058    8.9180    1.6642 Na  0  0  0  0  0
    0.0043    0.3276   -2.4115 H   0  0  0  0  0
    0.1467    1.7700   -1.3937 H   0  0  0  0  0
   -0.0313    0.1311   -0.6655 H   0  0  0  0  0
    3.3706    3.3847    1.7388 H   0  0  0  0  0
    5.4563    3.1424   -2.0050 H   0  0  0  0  0
    5.3199    5.3272    0.1815 H   0  0  0  0  0
    6.8004    0.8183    1.4003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 20  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
M  CHG  2  19  -1  21   1
M  END

>  <Chemical Name>
CHEMBL240925

>  <PubChem CID>
23672417

>  <Formula>
C10H7Br2NaO7S

>  <Molecular Weight>
454.017000

>  <IUPAC Name>
sodium;[(Z)-1-carboxy-2-(3,5-dibromo-4-methoxyphenyl)ethenyl] sulfate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1Br)C=C(C(=O)O)OS(=O)(=O)[O-])Br.[Na+]

>  <Isomeric SMILES>
COC1=C(C=C(C=C1Br)/C=C(/C(=O)O)\OS(=O)(=O)[O-])Br.[Na+]

>  <InChI Std. ID>
InChI=1S/C10H8Br2O7S.Na/c1-18-9-6(11)2-5(3-7(9)12)4-8(10(13)14)19-20(15,16)17;/h2-4H,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1/b8-4-;

>  <InChI Key>
JQGNELSVSKKIJP-ZYFYRQFPSA-M

