24729968
  -OEChem-05072422442D

 28 29  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzBngY+jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ce42fOeAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-methoxyphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(3-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-methoxyphenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11NO3/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14-12)13(15)16/h2-8H,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IMCPEUZGVSCIJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
229.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
229.23

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

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

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
11  12  8
13  14  8
14  15  8
4  15  8
4  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  11  8
9  12  8

$$$$