71158
  -OEChem-05302104192D

 22 21  0     0  0  0  0  0  0999 V2000
    3.4030   -0.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.2199    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  8  1  0  0  0  0
  2 19  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASCAALAAIIIAAEQEHBAAAAAAAAAAIAIAAAAAAAAAAAEAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetamidopropane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetamido-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetamidopropane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-acetamidopropane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetamidopropane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamidopropane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
181.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
181.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCCS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCCS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.04087901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$
