68703689
  -OEChem-05132422292D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    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
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 N   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
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    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
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    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
    4.5981    0.2500    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
    7.1962   -5.2500    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
    5.4641    0.7500    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
    5.4641    1.7500    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
    5.4641    3.7500    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
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    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
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    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
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 28  1  0  0  0  0
  2 48  1  0  0  0  0
  3 28  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68703689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAACAAADAzhngY+jpIIFgC4BzT3TACiiCA1IiAI2CE+bNgMpvrEtZuGeajmwBHI+c+Y2fOO4AACAAAYAADAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-cyano-4-[2-(2,5-dimethylphenyl)ethoxy]phenyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O3/c1-15-5-6-16(2)17(12-15)9-11-28-21-8-7-18(13-19(21)14-24)22-20(23(26)27)4-3-10-25-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QRPXWWQAOYVZMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
372.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
11  13  8
12  13  8
15  18  8
15  19  8
16  20  8
16  21  8
18  20  8
19  21  8
22  23  8
23  24  8
24  25  8
25  26  8
4  22  8
4  26  8
6  10  8
6  8  8
8  12  8

$$$$