15993299
  -OEChem-04162415082D

 49 52  0     0  0  0  0  0  0999 V2000
    7.2641   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2742    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
15993299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAEAAAADAjBmAwzwIMQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhghADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-fluorophenyl)-2-[(4-methyl-1-piperazinyl)methyl]-6-nitro-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-fluorophenyl)-2-[(4-methylpiperazino)methyl]-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN5O3/c1-23-8-10-24(11-9-23)13-19-22-17-7-6-14(26(28)29)12-15(17)20(27)25(19)18-5-3-2-4-16(18)21/h2-7,12H,8-11,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ARHRPBJXZBIHQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
397.15501768

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.15501768

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
18  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8
7  15  8
7  17  8
8  15  8
8  19  8

$$$$