19092
  -OEChem-05102417592D

 22 21  0     0  0  0  0  0  0999 V2000
    9.7942    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAYAAAAAAAOEQECAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-bis(2-chloroethylsulfanyl)ethane

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-bis(2-chloroethylthio)ethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-bis(2-chloroethylsulfanyl)ethane

> <PUBCHEM_IUPAC_NAME>
1,2-bis(2-chloroethylsulfanyl)ethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-bis(2-chloroethylsulfanyl)ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-bis(2-chloroethylthio)ethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
AMGNHZVUZWILSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
217.9757481

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12Cl2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
219.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSCCCl)SCCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSCCCl)SCCCl

> <PUBCHEM_CACTVS_TPSA>
50.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.9757481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$