68705833
  -OEChem-04262412152D

 45 47  0     0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -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
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    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
    5.4641    0.2500    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
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    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
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 27  1  0  0  0  0
  2 45  1  0  0  0  0
  3 27  2  0  0  0  0
  4 18  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68705833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAACAAADAzhngY+jpIIFgC4BzT3TACiiCA1IiAI2CE+bNgMpvrEtZuGeajmwBHI+c+Y2eOOoAACAAAYAABAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-cyano-4-[2-(o-tolyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-cyano-4-[2-(o-tolyl)ethoxy]phenyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O3/c1-15-5-2-3-6-16(15)10-12-27-20-9-8-17(13-18(20)14-23)21-19(22(25)26)7-4-11-24-21/h2-9,11,13H,10,12H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OXLBUZVMRYWJPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
358.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  20  8
11  14  8
11  17  8
12  16  8
12  19  8
13  21  8
14  16  8
17  19  8
18  22  8
20  21  8
22  23  8
23  24  8
24  25  8
4  18  8
4  25  8
7  10  8
7  9  8
9  13  8

$$$$