69255941
  -OEChem-04262422152D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
69255941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAEAAAADAiBmAAzwIMQQACpAidydwCCAAElAgApiAEwZMoIIDrA3ZGEIYhghADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-6-nitro-3-phenyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-6-nitro-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-butyl-6-nitro-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3/c1-2-3-9-17-19-16-11-10-14(21(23)24)12-15(16)18(22)20(17)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AQFMPILTYZMJBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
323.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  12  8
11  13  8
11  15  8
13  16  8
14  19  8
14  20  8
15  18  8
16  21  8
18  21  8
19  22  8
20  23  8
22  24  8
23  24  8
4  12  8
4  8  8
5  13  8
5  8  8

$$$$