2838083
  -OEChem-05241309362D

 45 46  0     1  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    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    0.0000    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
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2838083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADCjhmAYyCIMABACIAiDSCACCAAAgAAAIiAGIBIgKIDKAkTGHIAhkgACYiAeYyMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-ethylphenyl)methyl]-2-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-ethylbenzyl)pipecolinic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO2/c1-3-14-8-10-15(11-9-14)13-18-12-6-5-7-16(18)17(19)20-4-2/h8-11,16H,3-7,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RILKAMUFEZPNKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
275.188529

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
275.3859

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CN2CCCCC2C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CN2CCCCC2C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.188529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
4  21  3

$$$$