7866
  -OEChem-02210611262D

 13 12  0     0  0  0  0  0  0999 V2000
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    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
    3.4030    0.0000    0.0000 S   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
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1900    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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7866

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4QIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAASkAAAAAIACwIICAAAAAAAAAEBwAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyethanesulfonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-0.883

> <PUBCHEM_OPENEYE_MF>
C2H6O4S

> <PUBCHEM_OPENEYE_MW>
126.133

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <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_SUBSTANCE_ID>
7545

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05123

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.2.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-36-8
2-Hydroxyethane-1-sulfonic acid
2-Hydroxyethanesulfonate
2-Hydroxyethanesulfonic acid
C05123
Isethionate
Isethionic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-36-8

> <PUBCHEM_XREF_EXT_ID>
C05123

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05123

> <PUBCHEM_CID_ASSOCIATIONS>
7866  1

$$$$