52984121
  -OEChem-05072404212D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52984121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzBngY+jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+cf42fOeAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,5-dimethoxyphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,5-dimethoxyphenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO4/c1-18-10-4-6-13(19-2)11(7-10)12-5-3-9(8-15-12)14(16)17/h3-8H,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
AAVYJAYQYALXIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
259.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
259.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)C2=NC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)C2=NC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
68.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  14  8
14  15  8
15  16  8
5  16  8
5  7  8
6  8  8
6  9  8
7  13  8
8  11  8
9  10  8

$$$$