
 SCHEMBL9186177

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1234    1.0224   -0.0546 C   0  0  0  0  0
    0.8521    1.5915   -0.0624 C   0  0  0  0  0
   -0.2543    0.7323   -0.0366 C   0  0  0  0  0
   -0.1534   -0.6622   -0.0078 C   0  0  0  0  0
    1.1594   -1.2066    0.0030 C   0  0  0  0  0
    2.2781   -0.3580   -0.0210 C   0  0  0  0  0
    1.5090   -3.0700    0.0729 Br  0  0  0  0  0
   -1.5116   -1.1728    0.0044 C   0  0  0  0  0
   -2.3735   -0.0742    0.0269 C   0  0  0  0  0
   -1.5864    1.0496   -0.0326 N   0  0  0  0  0
   -3.8054    0.0630    0.0910 C   0  0  0  0  0
   -4.4335    1.1083    0.0182 O   0  0  0  0  0
   -4.4367   -1.1081    0.2829 O   0  0  0  0  0
   -1.9324   -2.6165    0.0019 C   0  0  0  0  0
   -2.0759   -3.1803    1.4069 C   0  0  0  0  0
   -2.5145   -4.6101    1.3362 C   0  0  0  0  0
   -3.6652   -5.0114    1.2806 O   0  0  0  0  0
   -1.4835   -5.4734    1.2981 O   0  0  0  0  0
    3.0014    1.6640   -0.0718 H   0  0  0  0  0
    0.7302    2.6703   -0.0854 H   0  0  0  0  0
    3.2824   -0.7754   -0.0106 H   0  0  0  0  0
   -1.9571    1.9910   -0.0458 H   0  0  0  0  0
   -5.3834   -0.8636    0.3194 H   0  0  0  0  0
   -1.2284   -3.2147   -0.5846 H   0  0  0  0  0
   -2.8748   -2.7320   -0.5475 H   0  0  0  0  0
   -2.8187   -2.6265    1.9925 H   0  0  0  0  0
   -1.1393   -3.1165    1.9727 H   0  0  0  0  0
   -1.9073   -6.3548    1.2361 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>
SCHEMBL9186177

>  <PubChem CID>
22163902

>  <Formula>
C12H10BrNO4

>  <Molecular Weight>
312.119000

>  <IUPAC Name>
4-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(=C1)Br)C(=C(N2)C(=O)O)CCC(=O)O

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

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

