56840688
  -OEChem-05102401112D

 52 55  0     0  0  0  0  0  0999 V2000
    8.9962   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 18  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
56840688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAEAAAADAjBmAwzwIMQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhghADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FN5O3/c1-2-24-8-10-25(11-9-24)14-20-23-19-7-6-17(27(29)30)13-18(19)21(28)26(20)16-5-3-4-15(22)12-16/h3-7,12-13H,2,8-11,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOIAWUPKNAMPAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
411.17066774

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC(=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC(=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.17066774

> <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>
18  20  8
19  20  8
19  23  8
20  22  8
21  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
7  16  8
7  18  8
8  16  8
8  19  8

$$$$