53223705
  -OEChem-05102415482D

 34 35  0     0  0  0  0  0  0999 V2000
    3.7320   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  2  0  0  0  0
  4 17  1  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 12  1  0  0  0  0
  7 13  1  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 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223705

> <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+ceY2fOeoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-ethoxy-2-methylphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-ethoxy-2-methyl-phenyl)nicotinic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
FDTPTMJABVSCRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
257.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
257.28

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

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

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.10519334

> <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  11  8
13  14  8
14  15  8
15  17  8
4  17  8
4  7  8
5  6  8
5  9  8
6  8  8
7  13  8
8  10  8
9  11  8

$$$$