
 CHEMBL3132880

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3108   -0.3644   -0.0706 C   0  0  0  0  0
    2.1481    1.0139   -0.0517 C   0  0  0  0  0
    0.8802    1.5915   -0.0245 C   0  0  0  0  0
   -0.2266    0.7314   -0.0100 C   0  0  0  0  0
   -0.1220   -0.6645   -0.0207 C   0  0  0  0  0
    1.1899   -1.2093   -0.0593 C   0  0  0  0  0
    1.5281   -3.0750   -0.1206 Br  0  0  0  0  0
   -1.4764   -1.1754    0.0124 C   0  0  0  0  0
   -2.3398   -0.0808    0.0099 C   0  0  0  0  0
   -1.5595    1.0470    0.0141 N   0  0  0  0  0
   -3.7777   -0.0344    0.0028 C   0  0  0  0  0
   -4.5703   -0.9594   -0.0642 O   0  0  0  0  0
   -4.2171    1.2416    0.0698 O   0  0  0  0  0
   -1.9212   -2.6126    0.0408 C   0  0  0  0  0
   -2.1433   -3.1752   -1.3593 C   0  0  0  0  0
   -2.5967   -4.6046   -1.2980 C   0  0  0  0  0
   -2.7055   -5.3101   -0.3103 O   0  0  0  0  0
   -2.8840   -5.0938   -2.5213 O   0  0  0  0  0
    3.6733    2.1343   -0.0695 Br  0  0  0  0  0
    3.3108   -0.7907   -0.0971 H   0  0  0  0  0
    0.7519    2.6696   -0.0147 H   0  0  0  0  0
   -1.9395    1.9847    0.0220 H   0  0  0  0  0
   -5.1912    1.1292    0.0617 H   0  0  0  0  0
   -2.8472   -2.6980    0.6234 H   0  0  0  0  0
   -1.2038   -3.2226    0.5975 H   0  0  0  0  0
   -1.2181   -3.1313   -1.9440 H   0  0  0  0  0
   -2.9115   -2.5931   -1.8812 H   0  0  0  0  0
   -3.1621   -6.0173   -2.3470 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 22  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3132880

>  <PubChem CID>
71280866

>  <Formula>
C12H9Br2NO4

>  <Molecular Weight>
391.015000

>  <IUPAC Name>
4,6-dibromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C2C(=C1Br)C(=C(N2)C(=O)O)CCC(=O)O)Br

>  <Isomeric SMILES>
C1=C(C=C2C(=C1Br)C(=C(N2)C(=O)O)CCC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C12H9Br2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

>  <InChI Key>
MWJLWZFCKKCOPR-UHFFFAOYSA-N

