53223703
  -OEChem-05231303532D

 34 35  0     0  0  0  0  0  0999 V2000
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 N   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
    2.8660    0.2500    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
    2.8660   -0.7500    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
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    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
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    1.4631    1.0600    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
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzhngY+jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuGeajmwBHI+ceY2fOOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxy-2-methylphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethoxy-2-methyl-phenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO3/c1-3-19-11-6-7-12(10(2)9-11)14-13(15(17)18)5-4-8-16-14/h4-9H,3H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XWDAHXSRBNSELA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
257.105193

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
257.2845

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1)C2=C(C=CC=N2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1)C2=C(C=CC=N2)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.105193

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  14  8
14  16  8
16  17  8
4  17  8
4  7  8
5  6  8
5  9  8
6  8  8
7  12  8
8  10  8
9  11  8

$$$$