6895051
  -OEChem-05112418062D

 45 48  0     0  0  0  0  0  0999 V2000
    4.6660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  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 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6895051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAMAAAADAjBmAQzwIIQQACpAjdzdwCSAAEkAgA7iAEgZNoIILqA3ZGEIYhgjACIyccYiICOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-(2-nitrophenyl)methyleneamino]-2-(o-tolyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylphenyl)-3-[(<I>E</I>)-(2-nitrophenyl)methylideneamino]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-(2-nitrobenzylidene)amino]-2-(o-tolyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N4O3/c1-15-8-2-4-10-17(15)21-24-19-12-6-5-11-18(19)22(27)25(21)23-14-16-9-3-7-13-20(16)26(28)29/h2-14H,1H3/b23-14+

> <PUBCHEM_IUPAC_INCHIKEY>
RMFXCSXURBKJBM-OEAKJJBVSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
384.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2N=CC4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2/N=C/C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  11  8
10  13  8
10  15  8
11  16  8
12  17  8
14  19  8
15  20  8
16  22  8
17  21  8
19  21  8
20  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  13  8
4  8  8
5  11  8
5  8  8
9  12  8
9  14  8

$$$$