55974773
  -OEChem-04262414042D

 44 46  0     0  0  0  0  0  0999 V2000
    9.8622    2.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.3450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.8450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
55974773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAUAAAADAjBmAwzwIPQQACpAidydwCCAAElAgApiAEYdMoIYDrA3ZGUIYhgloDIyccciACOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-ethyl-5-fluoro-3-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-ethyl-5-fluoranyl-3-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-ethyl-5-fluoro-N-[(4-keto-1H-quinazolin-2-yl)methyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16FN5O4/c1-2-23(9-15-21-13-6-4-3-5-11(13)17(25)22-15)18(26)12-7-10(19)8-14(16(12)20)24(27)28/h3-8H,2,9,20H2,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AJFIDXSRUAVTNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
385.11863217

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16FN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C(=CC(=C3)F)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C(=CC(=C3)F)[N+](=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.11863217

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  19  8
15  21  8
16  17  8
16  22  8
17  20  8
17  24  8
19  23  8
21  25  8
22  27  8
23  26  8
24  28  8
25  26  8
27  28  8
7  13  8
7  16  8
8  13  8
8  20  8

$$$$