21083655
  -OEChem-05052420372D

 30 33  0     0  0  0  0  0  0999 V2000
    9.1113   -0.3329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242   -2.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944   -1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21083655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAADB1AAAHgQQAAAADAiF2ACwwcLAAAisAyVyVACDAIAhChBIiBkgdJgIYLLglZGUIAhglADoyAcYiIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-thienyl)-1H-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-thiophen-2-yl-1H-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-thiophen-2-yl-1<I>H</I>-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-thiophen-2-yl-1H-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-thiophen-2-yl-1H-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-thienyl)-1H-benzo[g]quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N2OS/c19-16-15(14-6-3-7-20-14)17-12-8-10-4-1-2-5-11(10)9-13(12)18-16/h1-9H,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJYSAAMPMFZLMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
278.05138412

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
278.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.05138412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
1  20  8
11  12  8
13  16  8
14  17  8
15  18  8
16  17  8
18  19  8
19  20  8
3  12  8
3  5  8
4  11  8
4  6  8
5  6  8
5  9  8
6  10  8
7  13  8
7  8  8
7  9  8
8  10  8
8  14  8

$$$$