12139413
  -OEChem-04252411412D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3981   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9585    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 27  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
12139413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAEAAAADAjBmAQzwIMQQACpAidydwCCAAElAgApiAEYZMoIIDrA3dGEIYhghADIyccciACOAACAQAQCAAAAAQCACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitroquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O3/c1-4-21(5-2)14-7-6-8-15(11-14)22-13(3)20-18-10-9-16(23(25)26)12-17(18)19(22)24/h6-12H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQSONFQAXMGQIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
352.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  15  8
14  18  8
14  22  8
16  19  8
17  19  8
18  24  8
22  25  8
24  26  8
25  26  8
5  13  8
5  15  8
6  13  8
6  18  8
8  10  8
8  16  8
9  10  8
9  17  8

$$$$