58169020
  -OEChem-04252410272D

 62 65  0     0  0  0  0  0  0999 V2000
    8.9282    7.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
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 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58169020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADQzhmg4/9pPIFACoArd3dACCiCk1IiAJ2CE+bNiMJnLEvZuGOSjs1BPI6aecyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[2-(4-ethoxyphenyl)acetyl]-2-pyridyl]-N-(4-fluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[2-(4-ethoxyphenyl)-1-oxoethyl]-2-pyridinyl]-N-(4-fluorophenyl)-4-piperidinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
1-[4-[2-(4-ethoxyphenyl)acetyl]pyridin-2-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-(4-ethoxyphenyl)ethanoyl]pyridin-2-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorophenyl)-1-[4-(2-p-phenetylacetyl)-2-pyridyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28FN3O3/c1-2-34-24-9-3-19(4-10-24)17-25(32)21-11-14-29-26(18-21)31-15-12-20(13-16-31)27(33)30-23-7-5-22(28)6-8-23/h3-11,14,18,20H,2,12-13,15-17H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
LUBFCIFDATZMCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
461.21146993

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

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

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

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.21146993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  15  8
15  16  8
16  19  8
17  22  8
17  23  8
18  19  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  31  8
30  32  8
31  32  8
7  14  8
7  18  8

$$$$