
 Mdl-29951

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3032   -0.3618    0.0309 C   0  0  0  0  0
    2.1402    1.0135   -0.0304 C   0  0  0  0  0
    0.8700    1.5921   -0.0640 C   0  0  0  0  0
   -0.2424    0.7369   -0.0401 C   0  0  0  0  0
   -0.1398   -0.6588    0.0095 C   0  0  0  0  0
    1.1754   -1.1860    0.0517 C   0  0  0  0  0
    1.3689   -2.8817    0.1550 Cl  0  0  0  0  0
   -1.4941   -1.1704   -0.0006 C   0  0  0  0  0
   -2.3563   -0.0751   -0.0111 C   0  0  0  0  0
   -1.5757    1.0529   -0.0566 N   0  0  0  0  0
   -3.7944   -0.0250    0.0164 C   0  0  0  0  0
   -4.5879   -0.9469    0.1095 O   0  0  0  0  0
   -4.2329    1.2506   -0.0613 O   0  0  0  0  0
   -1.9353   -2.6093   -0.0015 C   0  0  0  0  0
   -2.1135   -3.1658    1.4048 C   0  0  0  0  0
   -2.5039   -4.6126    1.3338 C   0  0  0  0  0
   -3.4041   -5.0936    0.6670 O   0  0  0  0  0
   -1.7433   -5.3976    2.1195 O   0  0  0  0  0
    3.5283    2.0331   -0.0590 Cl  0  0  0  0  0
    3.2978   -0.7972    0.0645 H   0  0  0  0  0
    0.7483    2.6705   -0.1069 H   0  0  0  0  0
   -1.9563    1.9896   -0.0855 H   0  0  0  0  0
   -5.2068    1.1395   -0.0322 H   0  0  0  0  0
   -1.2301   -3.2226   -0.5717 H   0  0  0  0  0
   -2.8756   -2.7031   -0.5588 H   0  0  0  0  0
   -2.8907   -2.6283    1.9591 H   0  0  0  0  0
   -1.1842   -3.0654    1.9768 H   0  0  0  0  0
   -2.0988   -6.2986    1.9683 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>
Mdl-29951

>  <PubChem CID>
446916

>  <Formula>
C12H9Cl2NO4

>  <Molecular Weight>
302.107000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C12H9Cl2NO4/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>
KNBSYZNKEAWABY-UHFFFAOYSA-N

