23723368
  -OEChem-04262411152D

 64 66  0     0  0  0  0  0  0999 V2000
    8.5000    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -4.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -0.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    4.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -4.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -4.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119   -5.0860    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 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 11  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
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  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 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  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 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADgThmAYyDoMABACIAiDSCACCCAAgIAAIiAEODIgMJjKEsRuGOCjmwBGIqAf20DIPAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,5-dimethoxybenzyl)-4-(2-phenoxyethyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33NO5/c1-4-30-24(27)25(14-17-31-21-8-6-5-7-9-21)12-15-26(16-13-25)19-20-18-22(28-2)10-11-23(20)29-3/h5-11,18H,4,12-17,19H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MLUXVLCNFWSIJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
427.23587315

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=C(C=CC(=C2)OC)OC)CCOC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=C(C=CC(=C2)OC)OC)CCOC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.23587315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  18  8
16  19  8
18  22  8
19  21  8
20  25  8
20  26  8
21  24  8
22  24  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$