71372672
  -OEChem-04242403162D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3981   -2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7621    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0802    2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    3.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403    2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  3  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
71372672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAiBmAQzwIPQQACpAidydwCCAAElAgApiAEYZNoIIDrA3ZGEIYhgkADIyccciACOCACAQAACAAAQAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[4-(dimethylamino)phenyl]vinyl]-6-nitro-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[4-(dimethylamino)phenyl]vinyl]-6-nitro-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O3/c1-21(2)13-6-3-12(4-7-13)5-10-17-19-16-9-8-14(22(24)25)11-15(16)18(23)20-17/h3-11H,1-2H3,(H,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DZQQRNNXZSWJIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
336.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=NC(=O)C3=C(N2)C=CC(=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=NC(=O)C3=C(N2)C=CC(=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
11  20  8
12  22  8
12  23  8
13  15  8
14  17  8
15  17  8
18  21  1
19  22  8
20  23  8
4  10  8
4  8  8
6  10  8
6  16  8
8  14  8
8  9  8
9  13  8
9  16  8

$$$$