23723978
  -OEChem-05122420122D

 60 62  0     0  0  0  0  0  0999 V2000
    8.5000    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 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 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  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 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADgThmAYyDoMABACIAiDSCACCCAAgIAAIiAEODIgMJjKEsRuGOCjkwBGIqAf20BIPAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-m-anisyl-4-(2-phenoxyethyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31NO4/c1-3-28-23(26)24(14-17-29-21-9-5-4-6-10-21)12-15-25(16-13-24)19-20-8-7-11-22(18-20)27-2/h4-11,18H,3,12-17,19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOONEWQXINPGSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
397.22530847

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

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

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

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.22530847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  17  8
15  18  8
17  20  8
18  22  8
19  24  8
19  25  8
20  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$