1123
  -OEChem-02210614252D

 14 13  0     0  0  0  0  0  0999 V2000
    3.4030   -0.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6019    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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAIEATFAAAAAIAEQIIAQAAAAAAAAEBwAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-1.02

> <PUBCHEM_OPENEYE_MF>
C2H7NO3S

> <PUBCHEM_OPENEYE_MW>
125.148

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

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

> <PUBCHEM_CACTVS_TPSA>
80.39

> <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>
3544

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00245

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.2.-
Is a reactant or product of enzyme EC 1.5.1.23
Is a reactant or product of enzyme EC 1.8.1.3
Is a reactant or product of enzyme EC 1.14.11.17
Is a reactant or product of enzyme EC 2.3.1.65
Is a reactant or product of enzyme EC 2.3.2.2
Is a reactant or product of enzyme EC 2.6.1.55
Is a reactant or product of enzyme EC 2.6.1.77
Is a reactant or product of enzyme EC 3.5.1.24
Is a reactant or product of enzyme EC 3.5.1.74
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>
107-35-7
2-Aminoethanesulfonic acid
Aminoethylsulfonic acid
C00245
Taurine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-35-7

> <PUBCHEM_XREF_EXT_ID>
C00245

> <PUBCHEM_GENBANK_PROTEIN_ID>
20663628
20663629
20663769
20663770
30749773
30749774
30749775
37927284
37927285
37927286
37927287
37927292
37927293
37927294
37927295
46015233
46015234
46015235
46015236
46015237
46015238
46015239
46015240
46015241
46015242
46015243
46015244
55670836
55670837
66361540
73536258
73536259

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00245

> <PUBCHEM_CID_ASSOCIATIONS>
1123  1

$$$$