
 CHEMBL3132881

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3178   -0.3963   -0.0962 C   0  0  0  0  0
    2.1611    0.9829   -0.0816 C   0  0  0  0  0
    0.8945    1.5609   -0.0548 C   0  0  0  0  0
   -0.2148    0.7032   -0.0356 C   0  0  0  0  0
   -0.1208   -0.6952   -0.0388 C   0  0  0  0  0
    1.1934   -1.2421   -0.0786 C   0  0  0  0  0
    1.6020   -3.2974   -0.1433 I   0  0  0  0  0
   -1.4852   -1.1890    0.0029 C   0  0  0  0  0
   -2.3365   -0.0837   -0.0089 C   0  0  0  0  0
   -1.5437    1.0333   -0.0134 N   0  0  0  0  0
   -3.7737   -0.0175   -0.0163 C   0  0  0  0  0
   -4.5799   -0.9319   -0.0666 O   0  0  0  0  0
   -4.1954    1.2657    0.0257 O   0  0  0  0  0
   -1.9630   -2.6152    0.0492 C   0  0  0  0  0
   -2.2195   -3.1849   -1.3422 C   0  0  0  0  0
   -2.6662   -4.6155   -1.2628 C   0  0  0  0  0
   -2.7658   -5.3109   -0.2670 O   0  0  0  0  0
   -2.9595   -5.1188   -2.4789 O   0  0  0  0  0
    3.8417    2.2116   -0.1074 I   0  0  0  0  0
    3.3177   -0.8236   -0.1240 H   0  0  0  0  0
    0.7625    2.6388   -0.0487 H   0  0  0  0  0
   -1.9126    1.9755   -0.0120 H   0  0  0  0  0
   -5.1708    1.1671    0.0160 H   0  0  0  0  0
   -2.8843   -2.6733    0.6430 H   0  0  0  0  0
   -1.2584   -3.2362    0.6078 H   0  0  0  0  0
   -1.3109   -3.1407   -1.9521 H   0  0  0  0  0
   -3.0025   -2.6078   -1.8471 H   0  0  0  0  0
   -3.2322   -6.0417   -2.2932 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>
CHEMBL3132881

>  <PubChem CID>
71280939

>  <Formula>
C12H9I2NO4

>  <Molecular Weight>
485.016000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C2C(=C1I)C(=C(N2)C(=O)O)CCC(=O)O)I

>  <Isomeric SMILES>
C1=C(C=C2C(=C1I)C(=C(N2)C(=O)O)CCC(=O)O)I

>  <InChI Std. ID>
InChI=1S/C12H9I2NO4/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>
OCCBADIMQRAHFL-UHFFFAOYSA-N

