31257
  -OEChem-08130916302D

 12 11  0     0  0  0  0  0  0999 V2000
    3.4030    0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2570    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  7  1  0  0  0  0
  2 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
31257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACEwACACAAAAoIIAACQCHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-sulfoethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-sulfoacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <PUBCHEM_NIST_INCHIKEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
139.977944

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
140.11516

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

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

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.977944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
7846991

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14179

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 123-43-3
PDB-CCD: SAT
Is a reactant or product of enzyme EC 1.2.1.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
123-43-3
C14179
Sulfoacetate
Sulfoacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-43-3

> <PUBCHEM_XREF_EXT_ID>
C14179

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14179

> <PUBCHEM_CID_ASSOCIATIONS>
31257  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$