8256828
  -OEChem-05241301152D

 40 43  0     0  0  0  0  0  0999 V2000
    7.4128    2.6612    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
    6.3301   -0.5412    0.0000 C   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
    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
    4.5981   -0.5412    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
    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
    6.3301    1.4588    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
    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
    7.2437    1.0520    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
    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
    7.9128    1.7952    0.0000 C   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
    4.9272    1.2688    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
   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
    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
    7.3726    0.4456    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
    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
    8.5294    1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAyF2ACwwYLAAAisA6VyVACDAIAlChBIiBkgdNgIYDLglZGUIQhglADoyYcdiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-3-oxo-3-phenyl-1-(3-thiophenyl)prop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(E)-3-oxo-3-phenyl-1-thiophen-3-ylprop-1-en-2-yl]-1H-quinoxalin-2-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14N2O2S/c24-20(15-6-2-1-3-7-15)16(12-14-10-11-26-13-14)19-21(25)23-18-9-5-4-8-17(18)22-19/h1-13H,(H,23,25)/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
LAGGYTNAHFEISH-FOWTUZBSSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
358.077599

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.41306

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C(=CC2=CSC=C2)C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)/C(=C/C2=CSC=C2)/C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.077599

> <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>
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  22  8
1  26  8
13  19  8
13  20  8
14  17  8
15  18  8
16  21  8
16  22  8
17  18  8
19  23  8
20  24  8
21  26  8
23  25  8
24  25  8
4  10  8
4  8  8
5  6  8
5  9  8
6  10  8
8  14  8
8  9  8
9  15  8

$$$$