54703796
  -OEChem-04252411222D

 59 62  0     1  0  0  0  0  0999 V2000
    8.0622    3.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -3.6433    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
    3.7320   -0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8512    0.0000 C   0  0  3  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
    5.4641   -0.6488    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
    7.1962    0.3512    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
    6.3301    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3512    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
    7.1962    3.3512    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
    9.7942   -1.1488    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
    8.9282   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 56  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  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 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  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
 25 27  1  0  0  0  0
 25 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 55  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAAABwAAAHwAACAAADCzhmA4yBIMABkCIAq1S0ACCCAAkIgAIiAGODMgOZjqE9TuXOSjkxhGYuYeYmYKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28FN3O3/c1-3-26-9-11-27(12-10-26)23(18-6-4-7-19(25)15-18)22-21(29)14-17(2)28(24(22)30)16-20-8-5-13-31-20/h4-8,13-15,23,29H,3,9-12,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SLAGVSRCRVOUJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
425.21146993

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C(C2=CC(=CC=C2)F)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C(C2=CC(=CC=C2)F)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.21146993

> <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  16  8
13  17  8
15  19  8
15  20  8
17  22  8
19  24  8
20  25  8
21  22  8
24  27  8
25  27  8
28  29  8
29  30  8
30  31  8
4  28  8
4  31  8
7  16  8
7  21  8
8  15  3

$$$$