17109
 OpenBabel05082101102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.3424    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17109

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
287

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFix8AAAHgQAAAAADAiBXgAywbIIEAioAyRiRACC0SRhGjAImCQwdJgIYOLAkZGUIAhggADIyAcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_NAME>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FBQQHUGEACOBDN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
233.992155

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H6N2OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3

>  <PUBCHEM_CACTVS_TPSA>
93.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.992155

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  10  8
1  15  8
10  12  8
11  13  8
2  12  8
2  15  8
4  10  8
4  6  8
5  12  8
5  7  8
6  7  8
6  9  8
7  11  8
8  13  8
8  9  8

$$$$
