58169010
  -OEChem-05042418522D

 68 71  0     0  0  0  0  0  0999 V2000
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
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  3 34  1  0  0  0  0
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  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 45  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  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
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  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
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 21 24  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
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 24 52  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
58169010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADQzhmgY/9pPIFACoArd3dACCiCk1IiAJ2CE+bNiMJnLEvZuGOSjs1BPI6aecyOCOIAACQAAAAABAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acetyl]-2-pyridyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)-1-oxoethyl]-2-pyridinyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acetyl]pyridin-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acetyl]pyridin-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)ethanoyl]pyridin-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-dimethylphenyl)-1-[4-(2-p-phenetylacetyl)-2-pyridyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33N3O3/c1-4-35-26-7-5-22(6-8-26)18-27(33)24-9-12-30-28(19-24)32-13-10-23(11-14-32)29(34)31-25-16-20(2)15-21(3)17-25/h5-9,12,15-17,19,23H,4,10-11,13-14,18H2,1-3H3,(H,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGIKDODYFLSBGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
471.25219192

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)CC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC(=CC(=C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)CC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC(=CC(=C4)C)C

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.25219192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
13  14  8
14  16  8
15  19  8
15  20  8
16  18  8
17  18  8
19  22  8
20  23  8
22  25  8
23  25  8
26  29  8
26  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  13  8
6  17  8

$$$$