17356
  -OEChem-09071709552D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAGAQAAAAACACEQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(cyclohexyldisulfanyl)cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
(cyclohexyldisulfanyl)cyclohexane

> <PUBCHEM_IUPAC_NAME>
(cyclohexyldisulfanyl)cyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(cyclohexyldisulfanyl)cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(cyclohexyldisulfanyl)cyclohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
ODHAQPXNQDBHSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
230.116

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22S2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.428

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)SSC2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)SSC2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
50.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$