
 CHEMBL3968577

 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.5045   -0.2495    0.1752 C   0  0  0  0  0
   -0.9593    0.7410   -0.6363 C   0  0  0  0  0
    0.4283    0.8537   -0.7683 C   0  0  0  0  0
    1.2993   -0.0163   -0.0891 C   0  0  0  0  0
    0.7236   -1.0066    0.7268 C   0  0  0  0  0
   -0.6636   -1.1247    0.8563 C   0  0  0  0  0
    2.7662    0.1051   -0.2265 C   0  0  0  0  0
    3.5667   -1.0364   -0.4271 C   0  0  0  0  0
    4.9559   -0.8803   -0.5421 C   0  0  0  0  0
    5.5850    0.3569   -0.4820 C   0  0  0  0  0
    4.7860    1.4995   -0.2877 C   0  0  0  0  0
    3.3956    1.3581   -0.1576 C   0  0  0  0  0
    6.9946    0.1366   -0.6439 C   0  0  0  0  0
    7.1879   -1.2384   -0.7611 C   0  0  0  0  0
    5.9379   -1.8188   -0.7258 N   0  0  0  0  0
    8.3619   -2.0590   -0.8985 C   0  0  0  0  0
    8.3843   -3.2716   -1.0430 O   0  0  0  0  0
    9.5024   -1.3509   -0.8238 O   0  0  0  0  0
    8.0338    1.2193   -0.6659 C   0  0  0  0  0
    8.6053    1.5003    0.7148 C   0  0  0  0  0
    9.6391    2.5792    0.6223 C   0  0  0  0  0
   10.8318    2.4250    0.4210 O   0  0  0  0  0
    9.1174    3.8143    0.7466 O   0  0  0  0  0
   -2.5826   -0.3390    0.2770 H   0  0  0  0  0
   -1.6116    1.4263   -1.1712 H   0  0  0  0  0
    0.8268    1.6269   -1.4220 H   0  0  0  0  0
    1.3576   -1.6931    1.2843 H   0  0  0  0  0
   -1.0842   -1.8989    1.4931 H   0  0  0  0  0
    3.1190   -2.0235   -0.5013 H   0  0  0  0  0
    5.2352    2.4868   -0.2272 H   0  0  0  0  0
    2.8045    2.2558    0.0144 H   0  0  0  0  0
    5.7799   -2.8146   -0.8034 H   0  0  0  0  0
   10.2035   -2.0265   -0.9181 H   0  0  0  0  0
    7.5900    2.1377   -1.0727 H   0  0  0  0  0
    8.8342    0.9639   -1.3705 H   0  0  0  0  0
    9.0764    0.6118    1.1501 H   0  0  0  0  0
    7.8245    1.8085    1.4205 H   0  0  0  0  0
    9.8912    4.4100    0.6573 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
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 14 16  1  0  0  0
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 16 17  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
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 23 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3968577

>  <PubChem CID>
71280862

>  <Formula>
C18H15NO4

>  <Molecular Weight>
309.321000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=C(N3)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=C(N3)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H15NO4/c20-16(21)9-8-14-13-7-6-12(11-4-2-1-3-5-11)10-15(13)19-17(14)18(22)23/h1-7,10,19H,8-9H2,(H,20,21)(H,22,23)

>  <InChI Key>
GDRVFNVJBQRHAM-UHFFFAOYSA-N

