
 CHEMBL3132883

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3153    2.3867   -0.0066 C   0  0  0  0  0
    0.2111    1.5209   -0.0379 C   0  0  0  0  0
    0.3150    0.1440   -0.2747 C   0  0  0  0  0
    1.6263   -0.3641   -0.4583 C   0  0  0  0  0
    2.7402    0.4781   -0.4339 C   0  0  0  0  0
    2.5827    1.8391   -0.2174 C   0  0  0  0  0
    3.9522    2.8859   -0.1956 Cl  0  0  0  0  0
    3.9689   -0.0335   -0.6181 F   0  0  0  0  0
    1.8144   -2.0497   -0.6789 Cl  0  0  0  0  0
   -1.0373   -0.3741   -0.2726 C   0  0  0  0  0
   -1.8935    0.6871    0.0191 C   0  0  0  0  0
   -1.1161    1.8105    0.1448 N   0  0  0  0  0
   -3.3249    0.7090    0.1717 C   0  0  0  0  0
   -4.1104   -0.2220    0.1198 O   0  0  0  0  0
   -3.7600    1.9663    0.4099 O   0  0  0  0  0
   -1.4855   -1.7846   -0.5522 C   0  0  0  0  0
   -1.6100   -2.6262    0.7123 C   0  0  0  0  0
   -2.0810   -4.0103    0.3698 C   0  0  0  0  0
   -1.8773   -4.6231   -0.6644 O   0  0  0  0  0
   -2.7646   -4.5842    1.3789 O   0  0  0  0  0
    1.1895    3.4509    0.1720 H   0  0  0  0  0
   -1.4963    2.7272    0.3440 H   0  0  0  0  0
   -4.7294    1.8423    0.4918 H   0  0  0  0  0
   -0.8120   -2.2595   -1.2723 H   0  0  0  0  0
   -2.4520   -1.7625   -1.0724 H   0  0  0  0  0
   -2.3342   -2.1646    1.3940 H   0  0  0  0  0
   -0.6534   -2.7066    1.2389 H   0  0  0  0  0
   -3.0054   -5.4677    1.0288 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 22  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 27  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3132883

>  <PubChem CID>
71280882

>  <Formula>
C12H8Cl2FNO4

>  <Molecular Weight>
320.097000

>  <IUPAC Name>
3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=C2C(=C(C(=C1Cl)F)Cl)C(=C(N2)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
C1=C2C(=C(C(=C1Cl)F)Cl)C(=C(N2)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C12H8Cl2FNO4/c13-5-3-6-8(9(14)10(5)15)4(1-2-7(17)18)11(16-6)12(19)20/h3,16H,1-2H2,(H,17,18)(H,19,20)

>  <InChI Key>
UGZWMIDVUDKGBI-UHFFFAOYSA-N

