68702324
  -OEChem-05092408102D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 N   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   -2.2500    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
    6.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -3.2500    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
    3.7320   -0.2500    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    1.2500    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
    4.5981    2.2500    0.0000 C   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
    5.4641    3.7500    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    4.2500    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
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 41  1  0  0  0  0
  3 23  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68702324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADgzhngY+jpIIFgC4BzT3TACiiCA1IiAI2CE+bNgMpvrEtZuGeajmwBHI+c+Y2eOOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O3/c1-18(2,3)11-23-15-7-6-12(9-13(15)10-19)16-14(17(21)22)5-4-8-20-16/h4-9H,11H2,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QGFOVEDIUREBON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
310.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)COC1=C(C=C(C=C1)C2=C(C=CC=N2)C(=O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)COC1=C(C=C(C=C1)C2=C(C=CC=N2)C(=O)O)C#N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  18  8
18  19  8
19  21  8
21  22  8
4  17  8
4  22  8

$$$$