67206316
  -OEChem-05082419022D

 39 42  0     0  0  0  0  0  0999 V2000
   10.8308    1.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3089    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    1.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7687   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9255    0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0611    2.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67206316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAyF2ACwwYLAAAisA6VyVACDAIAlChBIiBkgdNgIYLLglZGUIQhglADoyYccicCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1-oxo-2-phenylethyl)-3-thiophen-2-yl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-phenylacetyl)-3-thiophen-2-yl-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
6-(2-phenylacetyl)-3-thiophen-2-yl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-phenylethanoyl)-3-thiophen-2-yl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O2S/c23-17(11-13-5-2-1-3-6-13)14-8-9-15-16(12-14)21-19(20(24)22-15)18-7-4-10-25-18/h1-10,12H,11H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HQSKDVJMJRGHNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
346.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  17  8
1  25  8
12  13  8
14  16  8
15  18  8
15  19  8
17  20  8
18  21  8
19  22  8
20  24  8
21  23  8
22  23  8
24  25  8
4  16  8
4  6  8
5  14  8
5  7  8
6  12  8
6  7  8
7  9  8
8  13  8
8  9  8

$$$$