
 CHEMBL2089223

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.7396    0.0388   -0.5593 C   0  0  0  0  0
    0.4467    1.1540    0.2369 C   0  0  0  0  0
   -0.6172    1.0702    1.1440 C   0  0  0  0  0
   -1.3793   -0.0948    1.2245 C   0  0  0  0  0
   -1.0891   -1.1990    0.4379 C   0  0  0  0  0
   -0.0238   -1.1228   -0.4460 C   0  0  0  0  0
    0.2811   -2.1846   -1.2021 F   0  0  0  0  0
   -2.4057   -0.1502    2.0817 F   0  0  0  0  0
    1.2681    2.3583    0.1403 C   0  0  0  0  0
    0.7715    3.6523   -0.0049 C   0  0  0  0  0
    1.8643    4.4920   -0.0417 N   0  0  0  0  0
    3.0408    3.7939    0.0135 C   0  0  0  0  0
    4.3619    4.2593   -0.0325 C   0  0  0  0  0
    5.3669    3.3045    0.0599 C   0  0  0  0  0
    5.0717    1.9516    0.1685 C   0  0  0  0  0
    3.7551    1.5023    0.2392 C   0  0  0  0  0
    2.7061    2.4461    0.1429 C   0  0  0  0  0
    6.0791    1.0276    0.1723 O   0  0  0  0  0
    6.6663    3.7291    0.0745 O   0  0  0  0  0
   -0.5694    4.1569   -0.1273 C   0  0  0  0  0
   -1.6190    3.5471   -0.2408 O   0  0  0  0  0
   -0.5751    5.5101   -0.1008 O   0  0  0  0  0
    1.5567    0.0543   -1.2748 H   0  0  0  0  0
   -0.8774    1.9024    1.7905 H   0  0  0  0  0
   -1.6817   -2.1022    0.5138 H   0  0  0  0  0
    1.7855    5.4966   -0.1312 H   0  0  0  0  0
    4.5962    5.3144   -0.1191 H   0  0  0  0  0
    3.5502    0.4418    0.3418 H   0  0  0  0  0
    6.7285    1.3395   -0.4851 H   0  0  0  0  0
    7.1364    3.1279    0.6815 H   0  0  0  0  0
   -1.5310    5.7142   -0.1727 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 18 29  1  0  0  0
 19 30  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2089223

>  <PubChem CID>
70687104

>  <Formula>
C15H9F2NO4

>  <Molecular Weight>
305.237000

>  <IUPAC Name>
3-(3,5-difluorophenyl)-5,6-dihydroxy-1H-indole-2-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=C(C=C(C=C1F)F)C2=C(NC3=CC(=C(C=C32)O)O)C(=O)O

>  <Isomeric SMILES>
C1=C(C=C(C=C1F)F)C2=C(NC3=CC(=C(C=C32)O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H9F2NO4/c16-7-1-6(2-8(17)3-7)13-9-4-11(19)12(20)5-10(9)18-14(13)15(21)22/h1-5,18-20H,(H,21,22)

>  <InChI Key>
DFOHFXJPRRQDAG-UHFFFAOYSA-N

