3981198
  -OEChem-04252409232D

 37 40  0     0  0  0  0  0  0999 V2000
    6.5026    0.3330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    2.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -1.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -1.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401    0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054    2.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    3.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    3.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  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
M  END
> <PUBCHEM_COMPOUND_CID>
3981198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQAAAADAiB2AAywYLAAAisAyVyVACDAIAhChBIiBkgdJgIYLLglZGUIAhglADoyAcYiMCOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methyl-5-phenyl-2-thienyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methyl-5-phenyl-2-thiophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methyl-5-phenylthiophen-2-yl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methyl-5-phenylthiophen-2-yl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methyl-5-phenyl-thiophen-2-yl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methyl-5-phenyl-2-thienyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N2OS/c1-12-11-16(23-18(12)13-7-3-2-4-8-13)17-19(22)21-15-10-6-5-9-14(15)20-17/h2-11H,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWZXEMZWTGFPRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
318.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1)C2=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1)C2=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  5  8
1  7  8
10  15  8
10  16  8
11  12  8
11  17  8
12  18  8
15  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  23  8
22  23  8
3  11  8
3  13  8
4  12  8
4  8  8
5  6  8
6  9  8
7  9  8
8  13  8

$$$$