16191973
  -OEChem-05052419042D

 56 58  0     0  0  0  0  0  0999 V2000
    7.0000    1.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -1.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -0.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -2.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    3.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -4.5420    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 27  1  0  0  0  0
  3 56  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  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 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  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 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16191973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADgThmAYyDoMABgCIAiDSCACCAAAgIAAIiAEODIgIJjKCkROGcAhkwBGImAe82PKPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29NO3/c1-2-27-22(26)23(13-12-19-6-4-3-5-7-19)14-16-24(17-15-23)18-20-8-10-21(25)11-9-20/h3-11,25H,2,12-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QMPYROSAVMWCBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
367.21474379

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.21474379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
24  27  8
25  27  8

$$$$