54703799
  -OEChem-04242416312D

 63 67  0     1  0  0  0  0  0999 V2000
    2.0000   -2.6488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3970   -5.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -4.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  2 59  1  0  0  0  0
  3 16  2  0  0  0  0
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  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
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 21 47  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 30  2  0  0  0  0
 23 49  1  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
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 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAAAB0AAAHwAACAAADCzhmA4yxIMABkCIAq1S0ACCCAAlIgAIiAGObMgOZjrE9buXOSjkxhHY+YeYmYKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28FN3O3/c1-20-18-25(33)26(28(34)32(20)19-24-8-5-17-35-24)27(21-9-11-22(29)12-10-21)31-15-13-30(14-16-31)23-6-3-2-4-7-23/h2-12,17-18,27,33H,13-16,19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SNBVZJFNNGEKHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
473.21146993

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCN(CC4)C5=CC=CC=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCN(CC4)C5=CC=CC=C5)O

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.21146993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  16  8
13  17  8
14  18  8
14  19  8
15  22  8
15  23  8
17  21  8
18  25  8
19  26  8
20  21  8
22  29  8
23  30  8
25  28  8
26  28  8
29  32  8
30  32  8
31  33  8
33  34  8
34  35  8
4  31  8
4  35  8
7  16  8
7  20  8
8  14  3

$$$$