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>
6285648

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
6693298

> <PUBCHEM_XREF_EXT_ID>
6693298

> <PUBCHEM_EXT_DATASOURCE_URL>
http://cdb.ics.uci.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cdb.ics.uci.edu/CHEMDB/Web/cgibin/ChemicalDetailWeb.py?chemical_id=6693298

> <PUBCHEM_CID_ASSOCIATIONS>
107812  1

$$$$