4351083
  -OEChem-05092417302D

 44 47  0     1  0  0  0  0  0999 V2000
    6.5026   -2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820   -3.7580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2997   -4.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.4625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7282    2.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -3.6535    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8622    3.4625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 25  1  0  0  0  0
 10 34  1  0  0  0  0
 11 24  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 28 42  1  0  0  0  0
 29 31  2  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
M  CHG  4   4  -1   6  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
4351083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHgAcAAAADAzBmAQxxILyRECJAqVSUwCCCAAtIgA+qIGObMqOJjrE9buPOaj81xPY6ee8mQKeCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitro-N-[2-(5-nitro-2-furyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitro-N-[2-(5-nitro-2-furanyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-nitro-<I>N</I>-[2-(5-nitrofuran-2-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-nitro-N-[2-(5-nitrofuran-2-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitro-N-[2-(5-nitrofuran-2-yl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-keto-2-(5-nitro-2-furyl)-1,2-dihydroquinazolin-3-yl]-4-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13N5O7/c25-18(11-5-7-12(8-6-11)23(27)28)21-22-17(15-9-10-16(31-15)24(29)30)20-14-4-2-1-3-13(14)19(22)26/h1-10,17,20H,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NKKHNXJKSMMIIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
423.08149777

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
423.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)[N+](=O)[O-])NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)[N+](=O)[O-])NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.08149777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  15  8
1  24  8
13  15  3
14  16  8
14  18  8
15  19  8
16  20  8
18  21  8
19  23  8
20  22  8
21  22  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$