24792817
  -OEChem-05142403352D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6038    1.0619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.9314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    2.5719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7436    2.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.0686    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0108   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4957   -1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4957   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1912   -0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1912   -2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487    0.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029   -3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24792817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAABYAAAACBQAAAHwAUAAAADAjBmAwxwIPQQACpAidydwCCAAElAgApiAE4ZMoIIDrA3ZGEIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-difluoro-3-nitro-<I>N</I>-(12-oxo-7,8,9,10-tetrahydro-6<I>H</I>-azepino[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(fluoranyl)-3-nitro-N-(12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-difluoro-N-(12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16F2N4O4/c21-13-6-8-15(26(29)30)18(22)17(13)19(27)23-11-5-7-14-12(10-11)20(28)25-9-3-1-2-4-16(25)24-14/h5-8,10H,1-4,9H2,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SXWANEUGKHOYOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
414.11396133

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16F2N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)C(=O)N2CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)C(=O)N2CC1

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.11396133

> <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>
17  18  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  16  8
7  17  8
8  16  8
8  19  8

$$$$