8256844
  -OEChem-05241309512D

 43 46  0     0  0  0  0  0  0999 V2000
    7.2437    1.0520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    2.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    3.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    1.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    2.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAyB2AAywYLAAAisA6VyVACDAIAlChBIiBkgdNgIYDLglZGUIQhglADoyYcdiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-1-benzoyl-2-(5-methyl-2-thienyl)vinyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-1-(5-methyl-2-thiophenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(E)-1-(5-methylthiophen-2-yl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-1-(5-methylthiophen-2-yl)-3-oxidanylidene-3-phenyl-prop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-1-benzoyl-2-(5-methyl-2-thienyl)vinyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O2S/c1-14-11-12-16(27-14)13-17(21(25)15-7-3-2-4-8-15)20-22(26)24-19-10-6-5-9-18(19)23-20/h2-13H,1H3,(H,24,26)/b17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
RJSVKCHTUZHISD-GHRIWEEISA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
372.093249

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.43964

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.093249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  20  8
13  17  8
14  22  8
14  23  8
15  18  8
16  19  8
17  21  8
18  19  8
20  21  8
22  25  8
23  26  8
25  27  8
26  27  8
4  10  8
4  8  8
5  7  8
5  9  8
7  10  8
8  15  8
8  9  8
9  16  8

$$$$