
 SCHEMBL9186131

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.2063   -0.5007    0.0521 C   0  0  0  0  0
    1.0414   -1.2762    0.0468 C   0  0  0  0  0
   -0.2181   -0.6416   -0.0058 C   0  0  0  0  0
   -0.2588    0.7502   -0.0503 C   0  0  0  0  0
    0.8938    1.5465   -0.0474 C   0  0  0  0  0
    2.1254    0.8881    0.0048 C   0  0  0  0  0
    3.7178    1.9121    0.0104 Br  0  0  0  0  0
   -1.5819    1.1095   -0.0953 N   0  0  0  0  0
   -2.4009    0.0035   -0.0703 C   0  0  0  0  0
   -1.5715   -1.1134   -0.0273 C   0  0  0  0  0
   -1.9958   -2.5533   -0.0043 C   0  0  0  0  0
   -2.2332   -3.0616    1.4131 C   0  0  0  0  0
   -2.6256   -4.5099    1.3922 C   0  0  0  0  0
   -2.3348   -5.3393    0.5471 O   0  0  0  0  0
   -3.3297   -4.8656    2.4843 O   0  0  0  0  0
   -3.8347    0.0862   -0.0869 C   0  0  0  0  0
   -4.6491   -0.8217   -0.0238 O   0  0  0  0  0
   -4.2429    1.3707   -0.1776 O   0  0  0  0  0
    3.1723   -0.9976    0.0920 H   0  0  0  0  0
    1.1119   -2.3597    0.0817 H   0  0  0  0  0
    0.8304    2.6288   -0.0849 H   0  0  0  0  0
   -1.9295    2.0585   -0.1349 H   0  0  0  0  0
   -1.2272   -3.1620   -0.4975 H   0  0  0  0  0
   -2.9013   -2.6869   -0.6088 H   0  0  0  0  0
   -3.0344   -2.4822    1.8865 H   0  0  0  0  0
   -1.3299   -2.9614    2.0252 H   0  0  0  0  0
   -3.5089   -5.8201    2.3524 H   0  0  0  0  0
   -5.2192    1.2830   -0.1820 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>
SCHEMBL9186131

>  <PubChem CID>
22163898

>  <Formula>
C12H10BrNO4

>  <Molecular Weight>
312.119000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C=C1Br)NC(=C2CCC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1Br)NC(=C2CCC(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H10BrNO4/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>
CSRILHQQIZBCJJ-UHFFFAOYSA-N

