11226
  -OEChem-04262420212D

 56 58  0     1  0  0  0  0  0999 V2000
    3.9641    2.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    3.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8225    4.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    3.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    1.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    4.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185    2.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372    4.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    4.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    4.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 48  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  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 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 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADhThmAYyCIMABgCIAiDSCAACAAAgAAAIiAEICIgINjKAlRCGcAAmwAGImAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(3-hydroxy-3-phenyl-propyl)-4-phenyl-piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxy-3-phenylpropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-(3-oxidanyl-3-phenyl-propyl)-4-phenyl-piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxy-3-phenyl-propyl)-4-phenyl-isonipecotic acid ethyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
IPOPQVVNCFQFRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
367.21474379

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=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>
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>
10  14  8
10  15  8
14  17  8
15  18  8
17  20  8
18  20  8
19  22  8
19  23  8
22  25  8
23  26  8
25  27  8
26  27  8
16  3  3

$$$$