
 CHEMBL3132882

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.2611   -0.5271   -0.0422 C   0  0  0  0  0
    2.1691    0.8685   -0.0339 C   0  0  0  0  0
    0.9050    1.4662   -0.0386 C   0  0  0  0  0
   -0.2234    0.6383   -0.0368 C   0  0  0  0  0
   -0.1673   -0.7566   -0.0260 C   0  0  0  0  0
    1.1188   -1.3729   -0.0400 C   0  0  0  0  0
    1.3469   -2.8687   -0.0682 C   0  0  0  0  0
    0.7512   -3.5151    0.9692 F   0  0  0  0  0
    0.8797   -3.4502   -1.2072 F   0  0  0  0  0
    2.6647   -3.2179   -0.0005 F   0  0  0  0  0
   -1.5419   -1.2231    0.0078 C   0  0  0  0  0
   -2.3685   -0.0979   -0.0085 C   0  0  0  0  0
   -1.5451    1.0000   -0.0466 N   0  0  0  0  0
   -3.7971    0.0877    0.0124 C   0  0  0  0  0
   -4.3836    1.1586   -0.0385 O   0  0  0  0  0
   -4.4756   -1.0670    0.1127 O   0  0  0  0  0
   -2.0129   -2.6520    0.0721 C   0  0  0  0  0
   -2.2942   -3.0987    1.5001 C   0  0  0  0  0
   -2.7668   -4.5197    1.5087 C   0  0  0  0  0
   -3.9211   -4.8971    1.3966 O   0  0  0  0  0
   -1.7614   -5.4054    1.6225 O   0  0  0  0  0
    3.4055    1.7379   -0.0209 C   0  0  0  0  0
    3.4705    2.5658   -1.0999 F   0  0  0  0  0
    3.4599    2.5452    1.0744 F   0  0  0  0  0
    4.5692    1.0305   -0.0214 F   0  0  0  0  0
    3.2539   -0.9842   -0.0492 H   0  0  0  0  0
    0.8033    2.5497   -0.0396 H   0  0  0  0  0
   -1.8856    1.9526   -0.0636 H   0  0  0  0  0
   -5.4147   -0.7924    0.1176 H   0  0  0  0  0
   -1.2781   -3.3166   -0.3889 H   0  0  0  0  0
   -2.9055   -2.7817   -0.5511 H   0  0  0  0  0
   -3.0668   -2.4833    1.9754 H   0  0  0  0  0
   -1.4069   -3.0083    2.1373 H   0  0  0  0  0
   -2.2010   -6.2810    1.6043 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 34  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3132882

>  <PubChem CID>
76311173

>  <Formula>
C14H9F6NO4

>  <Molecular Weight>
369.219000

>  <IUPAC Name>
3-(2-carboxyethyl)-4,6-bis(trifluoromethyl)-1H-indole-2-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=C(C=C2C(=C1C(F)(F)F)C(=C(N2)C(=O)O)CCC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
C1=C(C=C2C(=C1C(F)(F)F)C(=C(N2)C(=O)O)CCC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C14H9F6NO4/c15-13(16,17)5-3-7(14(18,19)20)10-6(1-2-9(22)23)11(12(24)25)21-8(10)4-5/h3-4,21H,1-2H2,(H,22,23)(H,24,25)

>  <InChI Key>
QBBWSGUOOGKLSA-UHFFFAOYSA-N

