6004
  -OEChem-11232513032D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    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 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
117

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAICAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
ethyl hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
KIWBPDUYBMNFTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
125.99867984

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
126.13

> <PUBCHEM_SMILES>
CCOS(=O)(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCOS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
72

> <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

$$$$
