107812
  -OEChem-02070814292D

 13 12  0     1  0  0  0  0  0999 V2000
    3.4030   -0.0600    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    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  5  1  0  0  0  0
  2 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
107812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQCAAAAADFQASAAABAAIIAAAAAAGBAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminoethanesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanesulfinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-2.6

> <PUBCHEM_EXACT_MASS>
109.019749

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
109.14748

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.019749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3802

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00519

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.8.1.3
Is a reactant or product of enzyme EC 1.13.11.19
Is a reactant or product of enzyme EC 4.1.1.15
Is a reactant or product of enzyme EC 4.1.1.29

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Aminoethanesulfinic acid
300-84-5
C00519
Hypotaurine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
300-84-5

> <PUBCHEM_XREF_EXT_ID>
C00519

> <PUBCHEM_GENBANK_PROTEIN_ID>
30749773
30749774
30749775
46015233
46015234
46015235
46015236
46015237
46015238
46015239
46015240
46015241
46015242
46015243
46015244
55670836
55670837
110591231
110591232
110591233
110591234
110591235
110591236
110591237
110591238
110591239
110591240
110591241
110591242
110591243
110591244
110591245
110591246
110591247
110591248

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00519

> <PUBCHEM_CID_ASSOCIATIONS>
107812  1

$$$$