1123
 OpenBabel05082101102D

 14 13  0  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
    2.5369   -0.6270    0.0000 O   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
    6.0010    0.3730    0.0000 N   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
    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
    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
    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
    2.0000   -0.3170    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  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1123

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
120

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQCAAAAADFQASAAABAAIIAAAAAAHBAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanesulfonic acid

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

>  <PUBCHEM_IUPAC_INCHIKEY>
XOAAWQZATWQOTB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.1

>  <PUBCHEM_EXACT_MASS>
125.014664

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
88.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.014664

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
