54703804
  -OEChem-05112416572D

 61 64  0     1  0  0  0  0  0999 V2000
    6.3301    0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -4.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -2.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -4.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 53  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  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 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  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
 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 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAAABwAAAHgAACAAADCzhmAYyBoMABkCIAq1S0ACCCAAkIgAIiAGODMgOJjqE9TuHOSjkxhGYuYeY2aOOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O4/c1-3-30-20-11-9-19(10-12-20)24(26-13-5-4-6-14-26)23-22(28)16-18(2)27(25(23)29)17-21-8-7-15-31-21/h7-12,15-16,24,28H,3-6,13-14,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SKBOWHGJCLLDQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
422.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.22055744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  24  8
23  24  8
26  27  8
27  29  8
29  30  8
4  26  8
4  30  8
6  15  8
6  19  8
7  14  3

$$$$