4409536
  -OEChem-05052410222D

 49 52  0     0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 28  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4409536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQAAAADAzBmAwywIPAAACIAqVSUACCAAAlAgAIiAGIZMgIYDLAlbGUIQhglADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphthyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-bis(oxidanylidene)naphthalen-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[4-(4-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN3O3/c1-14(27)24-19-20(22(29)18-5-3-2-4-17(18)21(19)28)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h2-9H,10-13H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CBWCMDQHOHYNBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
393.14886967

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.14886967

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  19  8
13  20  8
16  17  8
16  21  8
17  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  26  8
24  26  8
25  27  8

$$$$