54703780
  -OEChem-05112407292D

 63 67  0     1  0  0  0  0  0999 V2000
    6.3301    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8512    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
    3.7320    1.8512    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
    3.7320   -1.1488    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
    5.4641   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1488    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
    5.4641    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6488    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
    2.8660   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -5.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -5.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -4.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 59  1  0  0  0  0
  2 15  2  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 18 25  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 46  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 22 29  2  0  0  0  0
 22 48  1  0  0  0  0
 23 30  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAAAB0AAAHgAACAAADCzhmAYyxIMABkCIAq1S0ACCCAAlIgAIiAGObMgOZjrE9buXOSjkxhHY+YeYmYKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O3/c1-21-19-25(32)26(28(33)31(21)20-24-13-8-18-34-24)27(22-9-4-2-5-10-22)30-16-14-29(15-17-30)23-11-6-3-7-12-23/h2-13,18-19,27,32H,14-17,20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBJXCKMLFJVLSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
455.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

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

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

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  15  8
12  16  8
13  17  8
13  18  8
14  21  8
14  22  8
16  20  8
17  24  8
18  25  8
19  20  8
21  28  8
22  29  8
24  27  8
25  27  8
28  31  8
29  31  8
3  30  8
3  34  8
30  32  8
32  33  8
33  34  8
6  15  8
6  19  8
7  13  3

$$$$