25289057
  -OEChem-05142412592D

 63 65  0     0  0  0  0  0  0999 V2000
    8.5000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    3.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    4.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    4.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    4.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -4.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  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 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  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>
25289057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADgzhmAYyzoMABACIAiXSWACCCAAlIgAIiAEObMgMJjLEtZuGMShkxhHI6Ye8yeCfKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(dimethylamino)phenyl]-oxomethyl]-4-[(4-methoxyphenyl)methyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[4-(dimethylamino)phenyl]carbonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(dimethylamino)benzoyl]-4-p-anisyl-isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N2O4/c1-5-31-24(29)25(18-19-6-12-22(30-4)13-7-19)14-16-27(17-15-25)23(28)20-8-10-21(11-9-20)26(2)3/h6-13H,5,14-18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZMUFZNXKPUNZAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
424.23620751

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)C(=O)C2=CC=C(C=C2)N(C)C)CC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)C(=O)C2=CC=C(C=C2)N(C)C)CC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
59.1

> <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>
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  16  8
14  17  8
16  20  8
17  21  8
18  23  8
18  24  8
20  22  8
21  22  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$