54703805
  -OEChem-04262416192D

 63 66  0     1  0  0  0  0  0999 V2000
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    5.4641   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -3.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    4.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -4.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 55  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  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 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAAABwAAAHgAACAAADCzhmAYyBoMABkCIAq1S0ACCCAAkIgAIiAGODMgOZjqE9TuXOSjkxhGYuYeY2aOOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-ethoxyphenyl)-(4-methylpiperazin-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-[(4-methylpiperazino)-p-phenetyl-methyl]-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O4/c1-4-31-20-9-7-19(8-10-20)24(27-13-11-26(3)12-14-27)23-22(29)16-18(2)28(25(23)30)17-21-6-5-15-32-21/h5-10,15-16,24,29H,4,11-14,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MLNWRMWVXMENFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
437.23145648

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.23145648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
17  21  8
18  23  8
19  24  8
20  21  8
23  25  8
24  25  8
27  28  8
28  30  8
30  31  8
4  27  8
4  31  8
7  16  8
7  20  8
8  14  3

$$$$