6113
  -OEChem-05102406452D

 15 14  0     0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
118

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAAAACggAKCAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl methanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
methanesulfonic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl methanesulfonate

> <PUBCHEM_IUPAC_NAME>
ethyl methanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanesulfonic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PLUBXMRUUVWRLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
124.01941529

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
124.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.01941529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$