5041678
  -OEChem-06181322012D

 35 36  0     0  0  0  0  0  0999 V2000
   11.0511    1.3776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  3  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5041678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHAQYAAAADACBAAADAAJiAACmAiJiIACAAAAgAAgVKAAQABiAAAIAAQAAAAAAkAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,6-dimethylhepta-1,5-dienyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,6-dimethylhepta-1,5-dienyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

> <PUBCHEM_IUPAC_NAME>
6-(2,6-dimethylhepta-1,5-dienyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2,6-dimethylhepta-1,5-dienyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,6-dimethylhepta-1,5-dienyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N6S/c1-8(2)5-4-6-9(3)7-10-13-14-11-15-16-12(19)18(11)17-10/h5,7H,4,6H2,1-3H3,(H,13,17)

> <PUBCHEM_IUPAC_INCHIKEY>
RJQBXJJPXJUTGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
276.115716

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N6S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36064

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC1=NN=C2N=NC(=S)N2N1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CC1=NN=C2N=NC(=S)N2N1)C)C

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.115716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
2  14  8
2  3  8
3  19  8
4  14  8
4  5  8
5  16  8
6  16  8
6  7  8
7  19  8

$$$$