46500783
  -OEChem-05082418092D

 52 55  0     0  0  0  0  0  0999 V2000
    3.7051   -4.2821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    2.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    3.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    2.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    3.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    4.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    2.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -0.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    1.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390   -0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -1.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  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 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  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 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 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46500783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAAAAAADAzBmAwywIMAAACIAqVSUACCAAAlAgAIiAGIZMgIYDLAlbGUIQhghADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN3O3/c1-15(28)27(17-9-7-16(24)8-10-17)21-20(26-13-11-25(2)12-14-26)22(29)18-5-3-4-6-19(18)23(21)30/h3-10H,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HNJZDGBCOQXEKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
407.16451973

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.16451973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  21  8
19  23  8
20  25  8
20  26  8
21  24  8
23  24  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$