42646311
  -OEChem-05092409022D

 65 68  0     0  0  0  0  0  0999 V2000
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   10.6603    5.0000    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
    6.3301   -3.5000    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
    8.9282    2.0000    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    1.0000    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
    8.0622    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
    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
   11.5263    5.5000    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
    5.4641   -5.0000    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
    4.5981   -5.5000    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
    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
    6.9841    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
    9.1403    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
    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
    9.4651    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
    7.5252    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    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
   11.8363    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    6.0369    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
    6.0010   -5.3100    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
    4.5981   -6.1200    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
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
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 28 55  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42646311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADQzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2CE/bNiOJnLEvZuHOSjs1BPY6ae0QAAKAEAAAAAAEAAAgAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]-1-piperidyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-2-[4-[(2-methoxyanilino)-oxomethyl]-1-piperidinyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(2-methoxyphenyl)carbamoyl]piperidino]-N-p-phenetyl-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30N4O4/c1-3-35-22-10-8-21(9-11-22)29-27(33)20-12-15-28-25(18-20)31-16-13-19(14-17-31)26(32)30-23-6-4-5-7-24(23)34-2/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3,(H,29,33)(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LKHJAYJUIVVFFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
474.22670545

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
474.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.22670545

> <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>
15  16  8
16  18  8
17  21  8
17  22  8
18  20  8
19  20  8
21  24  8
22  25  8
24  26  8
25  26  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
7  15  8
7  19  8

$$$$