
 CHEMBL3132886

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1927    1.0066   -0.0753 C   0  0  0  0  0
    0.9259    1.5806   -0.0869 C   0  0  0  0  0
   -0.1862    0.7293   -0.0774 C   0  0  0  0  0
   -0.0982   -0.6693   -0.0531 C   0  0  0  0  0
    1.2142   -1.2209   -0.0506 C   0  0  0  0  0
    2.3386   -0.3747   -0.0597 C   0  0  0  0  0
    1.6209   -3.2764   -0.0615 I   0  0  0  0  0
   -1.4652   -1.1578   -0.0345 C   0  0  0  0  0
   -2.3118   -0.0505   -0.0878 C   0  0  0  0  0
   -1.5145    1.0640   -0.0908 N   0  0  0  0  0
   -3.7478    0.0206   -0.1323 C   0  0  0  0  0
   -4.5564   -0.8909   -0.2001 O   0  0  0  0  0
   -4.1666    1.3059   -0.1055 O   0  0  0  0  0
   -1.9480   -2.5814    0.0289 C   0  0  0  0  0
   -2.1601   -3.1853   -1.3558 C   0  0  0  0  0
   -2.6208   -4.6099   -1.2541 C   0  0  0  0  0
   -2.7778   -5.2724   -0.2428 O   0  0  0  0  0
   -2.8572   -5.1503   -2.4658 O   0  0  0  0  0
    3.0745    1.6430   -0.0817 H   0  0  0  0  0
    0.8098    2.6610   -0.1032 H   0  0  0  0  0
    3.3442   -0.7905   -0.0569 H   0  0  0  0  0
   -1.8779    2.0075   -0.1131 H   0  0  0  0  0
   -5.1416    1.2099   -0.1382 H   0  0  0  0  0
   -2.8883   -2.6234    0.5933 H   0  0  0  0  0
   -1.2632   -3.1898    0.6253 H   0  0  0  0  0
   -1.2302   -3.1636   -1.9335 H   0  0  0  0  0
   -2.9199   -2.6162   -1.9030 H   0  0  0  0  0
   -3.1465   -6.0645   -2.2641 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 21  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>
CHEMBL3132886

>  <PubChem CID>
76314777

>  <Formula>
C12H10INO4

>  <Molecular Weight>
359.119000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C(=C1)I)C(=C(N2)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)I)C(=C(N2)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C12H10INO4/c13-7-2-1-3-8-10(7)6(4-5-9(15)16)11(14-8)12(17)18/h1-3,14H,4-5H2,(H,15,16)(H,17,18)

>  <InChI Key>
OZTRKLQNMQQBRN-UHFFFAOYSA-N

