45196044
  -OEChem-04192405332D

 63 65  0     1  0  0  0  0  0999 V2000
    8.5000    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.9510    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.7320   -3.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1340    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    1.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -0.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    3.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    4.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1350   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1350   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -5.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  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 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 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45196044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADgzhmAYyzoPABACIAiXSWACCCAAhIgAIiAEObIgMJjrEsZuGOCjm1BHI6Af60QIPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acetamidobenzyl)-3-(2-phenoxyethyl)nipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N2O4/c1-3-30-24(29)25(15-17-31-23-8-5-4-6-9-23)14-7-16-27(19-25)18-21-10-12-22(13-11-21)26-20(2)28/h4-6,8-13H,3,7,14-19H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UZDDLQFOEXOJAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
424.23620751

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCCN(C1)CC2=CC=C(C=C2)NC(=O)C)CCOC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCCN(C1)CC2=CC=C(C=C2)NC(=O)C)CCOC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.23620751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  18  8
16  19  8
18  21  8
19  22  8
20  25  8
20  26  8
21  24  8
22  24  8
25  27  8
26  28  8
27  29  8
28  29  8
7  11  3

$$$$