
 6-benzamidonicotinic acid

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.8599    2.1529    2.6969 C   0  0  0  0  0
    1.8359    3.0726    2.3094 C   0  0  0  0  0
    2.7641    2.7307    1.3258 C   0  0  0  0  0
    2.7231    1.4585    0.7467 C   0  0  0  0  0
    1.7478    0.5334    1.1355 C   0  0  0  0  0
    0.8130    0.8870    2.1095 C   0  0  0  0  0
    3.6768    1.1295   -0.3369 C   0  0  0  0  0
    3.8246    1.9342   -1.2482 O   0  0  0  0  0
    4.3446   -0.0594   -0.1693 N   0  0  0  0  0
    5.2362   -0.6438   -1.0711 C   0  0  0  0  0
    6.0184   -1.6064   -0.5352 N   0  0  0  0  0
    6.9262   -2.2004   -1.3562 C   0  0  0  0  0
    7.0608   -1.9066   -2.7053 C   0  0  0  0  0
    6.2152   -0.9403   -3.2430 C   0  0  0  0  0
    5.2946   -0.2971   -2.4152 C   0  0  0  0  0
    8.0547   -2.5664   -3.5735 C   0  0  0  0  0
    8.2631   -2.3075   -4.7425 O   0  0  0  0  0
    8.7358   -3.5349   -2.9360 O   0  0  0  0  0
    0.1254    2.4289    3.4501 H   0  0  0  0  0
    1.8643    4.0605    2.7631 H   0  0  0  0  0
    3.5116    3.4537    1.0066 H   0  0  0  0  0
    1.6846   -0.4413    0.6589 H   0  0  0  0  0
    0.0362    0.1834    2.3998 H   0  0  0  0  0
    4.3414   -0.5074    0.7361 H   0  0  0  0  0
    7.5592   -2.9371   -0.8680 H   0  0  0  0  0
    6.2653   -0.6819   -4.2981 H   0  0  0  0  0
    4.6297    0.4442   -2.8442 H   0  0  0  0  0
    9.3411   -3.8898   -3.6223 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 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>
6-benzamidonicotinic acid

>  <PubChem CID>
17965902

>  <Formula>
C13H10N2O3

>  <Molecular Weight>
242.234000

>  <IUPAC Name>
6-benzamidopyridine-3-carboxylic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H10N2O3/c16-12(9-4-2-1-3-5-9)15-11-7-6-10(8-14-11)13(17)18/h1-8H,(H,17,18)(H,14,15,16)

>  <InChI Key>
PVOMYLXLUJVVNB-UHFFFAOYSA-N

