18771
 OpenBabel05082101102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.4260    1.0347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    1.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  3  0  0  0  0
  6 20  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18771

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
629

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMABgAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgQAAAAADASB2AAwAIAAAAiYBqBSAAAiAAAkABAIiAEAAMgIIDKgFRCAIQAggAAoiYcJiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
5,10-dioxobenzo[g][1,4]benzodithiin-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_NAME>
5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,10-bis(oxidanylidene)benzo[g][1,4]benzodithiine-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,10-diketobenzo[g][1,4]benzodithiin-2,3-dicarbonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

>  <PUBCHEM_IUPAC_INCHIKEY>
PYZSVQVRHDXQSL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
295.97142

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H4N2O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N

>  <PUBCHEM_CACTVS_TPSA>
132

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.97142

>  <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  17  8
1  9  8
10  12  8
13  15  8
14  16  8
15  16  8
17  18  8
2  10  8
2  18  8
7  11  8
7  13  8
7  8  8
8  12  8
8  14  8
9  11  8

$$$$
