
 CHEMBL3264006

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3350   -0.3263   -0.0869 C   0  0  0  0  0
    2.1983    1.0532   -0.0769 C   0  0  0  0  0
    0.9399    1.6567   -0.0365 C   0  0  0  0  0
   -0.1885    0.8225   -0.0120 C   0  0  0  0  0
   -0.1123   -0.5755   -0.0260 C   0  0  0  0  0
    1.1926   -1.1291   -0.0580 C   0  0  0  0  0
    1.3565   -2.8306   -0.0387 Cl  0  0  0  0  0
   -1.4759   -1.0607    0.0002 C   0  0  0  0  0
   -2.3168    0.0503    0.0536 C   0  0  0  0  0
   -1.5148    1.1636    0.0309 N   0  0  0  0  0
   -3.7512    0.1266    0.1239 C   0  0  0  0  0
   -4.5610   -0.7848    0.1934 O   0  0  0  0  0
   -4.1644    1.4125    0.1179 O   0  0  0  0  0
   -1.9415   -2.4920   -0.0163 C   0  0  0  0  0
   -2.0685   -3.0710    1.3887 C   0  0  0  0  0
   -2.5521   -4.4903    1.3352 C   0  0  0  0  0
   -2.4259   -5.2809    0.4157 O   0  0  0  0  0
   -3.1449   -4.8702    2.4844 O   0  0  0  0  0
    3.6053    2.0462   -0.1082 Cl  0  0  0  0  0
    3.3207   -0.7819   -0.1132 H   0  0  0  0  0
    0.8390    2.7379   -0.0237 H   0  0  0  0  0
   -1.8769    2.1084    0.0541 H   0  0  0  0  0
   -5.1395    1.3215    0.1681 H   0  0  0  0  0
   -1.2738   -3.1015   -0.6329 H   0  0  0  0  0
   -2.9089   -2.5600   -0.5293 H   0  0  0  0  0
   -2.7854   -2.4771    1.9682 H   0  0  0  0  0
   -1.1086   -3.0547    1.9157 H   0  0  0  0  0
   -3.4006   -5.8023    2.3217 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>
CHEMBL3264006

>  <PubChem CID>
90677009

>  <Formula>
C12H9Cl2NO4

>  <Molecular Weight>
310.139000

>  <IUPAC Name>
3-(2-carboxy-1,1,2,2-tetratritioethyl)-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>
[3H]C([3H])(C1=C(NC2=CC(=CC(=C21)Cl)Cl)C(=O)O)C([3H])([3H])C(=O)O

>  <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)/i1T2,2T2

>  <InChI Key>
KNBSYZNKEAWABY-WQUPFYEISA-N

