1553782
  -OEChem-05092404332D

 57 60  0     0  0  0  0  0  0999 V2000
    6.3981   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9792    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
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.0000    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
   11.5942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.5000    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
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 51  1  0  0  0  0
  9 29  1  0  0  0  0
 10 36  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
1553782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQcAAAADAjF2ASzwINyQAipAjVzdwCSEAFlAhA7iAEQZNoIIDrA3ZGEIYhgnADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[3-(o-tolyl)-4-oxo-quinazolin-2-yl]sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(2-methylphenyl)-4-oxo-2-quinazolinyl]thio]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-<I>N</I>-[(<I>E</I>)-[(<I>E</I>)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(2-methylphenyl)-4-oxidanylidene-quinazolin-2-yl]sulfanyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-keto-3-(o-tolyl)quinazolin-2-yl]thio]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N5O4S/c1-18-9-2-6-14-22(18)30-25(33)20-12-4-5-13-21(20)28-26(30)36-17-24(32)29-27-16-8-11-19-10-3-7-15-23(19)31(34)35/h2-16H,17H2,1H3,(H,29,32)/b11-8+,27-16+

> <PUBCHEM_IUPAC_INCHIKEY>
ABUKZRRTEZITBR-JOARMNLUSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
499.13142534

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NN=CC=CC4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2SCC(=O)N/N=C/C=C/C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.13142534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  14  8
11  17  8
12  13  8
12  16  8
12  18  8
14  19  8
16  20  8
17  22  8
18  24  8
19  23  8
20  25  8
22  23  8
24  25  8
28  29  8
28  30  8
29  31  8
30  33  8
31  34  8
33  34  8
6  13  8
6  15  8
7  15  8
7  16  8

$$$$