
 kynurenic acid

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.4654   -0.6902    0.0303 C   0  0  0  0  0
   -2.4217    0.7052    0.0258 C   0  0  0  0  0
   -1.1939    1.3741   -0.0040 C   0  0  0  0  0
    0.0009    0.6513   -0.0297 C   0  0  0  0  0
   -0.0550   -0.7520   -0.0248 C   0  0  0  0  0
   -1.2806   -1.4244    0.0050 C   0  0  0  0  0
    1.2202   -1.5115   -0.0522 C   0  0  0  0  0
    1.2418   -2.7369   -0.0495 O   0  0  0  0  0
    2.4882   -0.7433   -0.0834 C   0  0  0  0  0
    2.4285    0.5965   -0.0854 C   0  0  0  0  0
    1.2382    1.2974   -0.0596 N   0  0  0  0  0
    3.6792    1.4071   -0.1164 C   0  0  0  0  0
    3.7001    2.6288   -0.1201 O   0  0  0  0  0
    4.8128    0.6880   -0.1407 O   0  0  0  0  0
   -3.4228   -1.2055    0.0536 H   0  0  0  0  0
   -3.3479    1.2751    0.0457 H   0  0  0  0  0
   -1.1819    2.4608   -0.0069 H   0  0  0  0  0
   -1.3107   -2.5116    0.0084 H   0  0  0  0  0
    3.4046   -1.3176   -0.1031 H   0  0  0  0  0
    1.3003    2.3116   -0.0641 H   0  0  0  0  0
    5.5244    1.3620   -0.1590 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 20  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 21  1  0  0  0
M  END

>  <Chemical Name>
kynurenic acid

>  <PubChem CID>
3845

>  <Formula>
C10H7NO3

>  <Molecular Weight>
189.170000

>  <IUPAC Name>
4-oxo-1H-quinoline-2-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

>  <InChI Key>
HCZHHEIFKROPDY-UHFFFAOYSA-N

