55400059
  -OEChem-05082404162D

 51 54  0     0  0  0  0  0  0999 V2000
   14.5583    0.3487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -0.0173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5583   -1.3834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4585    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 33 51  1  0  0  0  0
M  CHG  2   6  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
55400059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAEAAAADAjBmBQxwIMQQACpAiVTdwCCAAElAgApiAGIZMoIYDrA3bGUIYhghgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-nitro-3-[2-oxidanylidene-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-keto-2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl]-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18F3N5O4/c22-21(23,24)14-2-1-3-15(10-14)26-6-8-27(9-7-26)19(30)12-28-13-25-18-5-4-16(29(32)33)11-17(18)20(28)31/h1-5,10-11,13H,6-9,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZHPQWOHGMOEARQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
461.13108856

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
461.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.13108856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  24  8
10  27  8
11  27  8
11  28  8
17  20  8
17  21  8
20  22  8
21  23  8
22  25  8
23  25  8
24  26  8
26  28  8
26  30  8
28  31  8
30  32  8
31  33  8
32  33  8

$$$$