70700120
  -OEChem-05132411002D

 25 24  0     0  0  0  0  0  0999 V2000
    5.3429    4.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0250    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 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70700120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgEAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethylbenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethylbenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethylbenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
2,4-dimethylbenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethylbenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethylbesylic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O3S.H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
HDUCBEFDSITHBU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
204.04563003

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
204.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)S(=O)(=O)O)C.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)S(=O)(=O)O)C.O

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.04563003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  10  8
6  7  8
7  9  8
8  11  8
8  9  8

$$$$