6497
  -OEChem-04232410512D

 13 12  0     0  0  0  0  0  0999 V2000
    3.7320    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
107

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAICAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl sulfate

> <PUBCHEM_IUPAC_NAME>
dimethyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VAYGXNSJCAHWJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
125.99867984

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
126.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
COS(=O)(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COS(=O)(=O)OC

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.99867984

> <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

$$$$