68176
  -OEChem-05112408532D

  4  3  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
29

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAIABAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Br2OS/c1-4(2)3

> <PUBCHEM_IUPAC_INCHIKEY>
HFRXJVQOXRXOPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
207.80161

> <PUBCHEM_MOLECULAR_FORMULA>
Br2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
207.87

> <PUBCHEM_OPENEYE_CAN_SMILES>
O=S(Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
O=S(Br)Br

> <PUBCHEM_CACTVS_TPSA>
36.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.80366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$