2806059
  -OEChem-05191322082D

 35 37  0     1  0  0  0  0  0999 V2000
    3.0878   -0.3693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.6307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9538    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -5.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2806059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHgQIAAAADQSA2ACyAIAAAAiuAqBSAAASAQBgABAIiAEAAMgIIDKgERCAIAAggAAIiQcIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio]-5-phenyl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio]-5-phenyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2OS3/c1-19-14-16-17-15(21-14)20-13-8-11(7-12(18)9-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WDLAIVBTFNPRAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
334.026826

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2OS3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.47946

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NN=C(S1)SC2=CC(=O)CC(C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NN=C(S1)SC2=CC(=O)CC(C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.026826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  19  8
2  20  8
5  19  8
5  6  8
6  20  8
7  10  3

$$$$