25288291
  -OEChem-04252411532D

 54 56  0     0  0  0  0  0  0999 V2000
    7.0000    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -1.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -4.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 24  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  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 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25288291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAAAAAADgDhmgY+iJMIFACoAjD3TACCgCAxAiAI2CE4ZJgIIHLAkZGGIAhkgADIyAe8yPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(2-phenylethyl)-1-(4-pyridylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenethyl-1-(4-pyridylmethyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(11-8-19-6-4-3-5-7-19)12-16-24(17-13-22)18-20-9-14-23-15-10-20/h3-7,9-10,14-15H,2,8,11-13,16-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RWECJSFOSLOCTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
352.215078140

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=NC=C2)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=NC=C2)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.215078140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  17  8
14  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  26  8
22  26  8
4  24  8
4  25  8

$$$$