
 CHEMBL3132887

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.2153   -0.4979    0.0680 C   0  0  0  0  0
    1.0506   -1.2755    0.0597 C   0  0  0  0  0
   -0.2093   -0.6437    0.0020 C   0  0  0  0  0
   -0.2526    0.7475   -0.0428 C   0  0  0  0  0
    0.8982    1.5469   -0.0377 C   0  0  0  0  0
    2.1323    0.8915    0.0184 C   0  0  0  0  0
    3.8823    2.0224    0.0264 I   0  0  0  0  0
   -1.5761    1.1043   -0.0908 N   0  0  0  0  0
   -2.3934   -0.0033   -0.0696 C   0  0  0  0  0
   -1.5621   -1.1187   -0.0256 C   0  0  0  0  0
   -1.9847   -2.5588   -0.0083 C   0  0  0  0  0
   -2.2528   -3.0648    1.4045 C   0  0  0  0  0
   -2.6566   -4.5099    1.3768 C   0  0  0  0  0
   -2.3740   -5.3377    0.5273 O   0  0  0  0  0
   -3.3634   -4.8649    2.4675 O   0  0  0  0  0
   -3.8279    0.0757   -0.0902 C   0  0  0  0  0
   -4.6397   -0.8330   -0.0383 O   0  0  0  0  0
   -4.2376    1.3610   -0.1689 O   0  0  0  0  0
    3.1792   -0.9985    0.1117 H   0  0  0  0  0
    1.1239   -2.3589    0.0961 H   0  0  0  0  0
    0.8270    2.6288   -0.0770 H   0  0  0  0  0
   -1.9253    2.0527   -0.1302 H   0  0  0  0  0
   -1.2053   -3.1689   -0.4828 H   0  0  0  0  0
   -2.8767   -2.6938   -0.6326 H   0  0  0  0  0
   -3.0586   -2.4800    1.8628 H   0  0  0  0  0
   -1.3600   -2.9709    2.0329 H   0  0  0  0  0
   -3.5517   -5.8168    2.3305 H   0  0  0  0  0
   -5.2138    1.2716   -0.1749 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 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  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>
CHEMBL3132887

>  <PubChem CID>
71280879

>  <Formula>
C12H10INO4

>  <Molecular Weight>
359.119000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C=C1I)NC(=C2CCC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1I)NC(=C2CCC(=O)O)C(=O)O

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

>  <InChI Key>
XMHAGVWWGNNOTI-UHFFFAOYSA-N

