24790871
  -OEChem-05082403182D

 55 57  0     1  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
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  6 27  2  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
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 26 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24790871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQzBngY+hpPIFACoAzV3VACCiCAxIiAI2KE+bJgMJvrE8ZuEMChm1hHI6AeYwyAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2-methoxyphenyl)methyl]-N-[2-(3-methyl-2-pyridyl)ethyl]-6-oxo-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-methoxyphenyl)methyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]-6-oxo-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2-methoxyphenyl)methyl]-<I>N</I>-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(2-methoxyphenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2-methoxyphenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxidanylidene-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-[2-(3-methyl-2-pyridyl)ethyl]-1-o-anisyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O3/c1-16-6-5-12-23-19(16)11-13-24-22(27)18-9-10-21(26)25(15-18)14-17-7-3-4-8-20(17)28-2/h3-8,12,18H,9-11,13-15H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FKGPMWWDKUZXTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
381.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CC=C1)CCNC(=O)C2CCC(=O)N(C2)CC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CC=C1)CCNC(=O)C2CCC(=O)N(C2)CC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  17  8
14  18  8
17  20  8
18  21  8
19  23  8
20  22  8
21  22  8
23  24  8
24  28  8
27  28  8
6  19  8
6  27  8
7  12  3

$$$$