54703798
  -OEChem-04252410082D

 54 57  0     1  0  0  0  0  0999 V2000
    4.5981    4.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -4.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 51  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAAABwAAAHwAACAAADCzhmA4yBIMABkCIAq1S0ACCCAAkIgAIiAGODMgOJjqE9TuHOSjkxhGYuYeYmYKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-fluorophenyl)-(1-piperidyl)methyl]-1-(2-furylmethyl)-4-hydroxy-6-methyl-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-fluorophenyl)-(1-piperidinyl)methyl]-1-(2-furanylmethyl)-4-hydroxy-6-methyl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-fluorophenyl)-piperidin-1-yl-methyl]-1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-fluorophenyl)-piperidino-methyl]-1-(2-furfuryl)-4-hydroxy-6-methyl-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25FN2O3/c1-16-14-20(27)21(23(28)26(16)15-19-6-5-13-29-19)22(25-11-3-2-4-12-25)17-7-9-18(24)10-8-17/h5-10,13-14,22,27H,2-4,11-12,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OPFNBADYICYCBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
396.18492083

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCCCC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCCCC4)O

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.18492083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
16  20  8
17  22  8
18  23  8
19  20  8
22  25  8
23  25  8
26  27  8
27  28  8
28  29  8
4  26  8
4  29  8
6  15  8
6  19  8
7  14  3

$$$$