68701412
  -OEChem-05102419392D

 44 45  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
    6.3301   -3.7500    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   -4.2500    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
    7.1962   -5.2500    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
    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
    2.8660    0.2500    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
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.3326    0.0000 H   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
    7.8067   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.6674    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
    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 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 44  1  0  0  0  0
  3 24  2  0  0  0  0
  4 18  1  0  0  0  0
  4 23  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68701412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzhngY+jpIIFgC4BzT3TACiiCA1IiAI2CE+bNgMpvrEtZuGeajmwBHI+c+Y2eOOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-cyano-4-hexoxy-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-cyano-4-hexoxyphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-cyano-4-hexoxy-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-cyano-4-hexoxy-phenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3/c1-2-3-4-5-11-24-17-9-8-14(12-15(17)13-20)18-16(19(22)23)7-6-10-21-18/h6-10,12H,2-5,11H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JNJHFLMLRUIVKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
324.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=C(C=C(C=C1)C2=C(C=CC=N2)C(=O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=C(C=C(C=C1)C2=C(C=CC=N2)C(=O)O)C#N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  16  8
15  17  8
18  19  8
19  20  8
20  22  8
22  23  8
4  18  8
4  23  8

$$$$