54703800
  -OEChem-05092423052D

 60 63  0     1  0  0  0  0  0999 V2000
    7.1962    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -4.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6488    0.0000 N   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    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8512    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
    5.4641    0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1488    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
    7.1962    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3512    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
    8.0622   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6488    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   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 54  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 12 43  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 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAAABwAAAHgAACAAADSzhmAYyBIMABkCIAq1S0ACCCAAkIgAIiAGODMgOJjqE9TuHOSjkxhGYuYeYmcKOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furfuryl)-4-hydroxy-6-methyl-3-[(4-methylpiperidino)-(p-tolyl)methyl]-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O3/c1-17-6-8-20(9-7-17)24(26-12-10-18(2)11-13-26)23-22(28)15-19(3)27(25(23)29)16-21-5-4-14-30-21/h4-9,14-15,18,24,28H,10-13,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCSOHEUUVDQTSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
406.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  14  3
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  24  8
23  24  8
26  28  8
28  29  8
29  30  8
3  26  8
3  30  8
5  15  8
5  19  8

$$$$