531641
  -OEChem-05102403302D

 56 56  0     0  0  0  0  0  0999 V2000
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  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 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
531641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADADhmgY+iJIIFACoAjD3TACCgCA1AiAI2CE4bNgIJvrAtZmGMYhmwAHI6ceY0aIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetradecyl pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxylic acid tetradecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
tetradecyl pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
tetradecyl pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetradecyl pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid myristyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TVGLGJWCZSCAEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.9

> <PUBCHEM_EXACT_MASS>
319.251129295

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.251129295

> <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>
19  20  8
19  21  8
20  22  8
22  23  8
3  21  8
3  23  8

$$$$