81831
  -OEChem-04252405542D

 29 28  0     0  0  0  0  0  0999 V2000
    7.7331   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADIjlwAaAAALAAoIAAAAAAHBAAAAAAAAAAIAIAAACEAAAAAAAQAABEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-hydroxy-1,1-dimethylol-ethyl)amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
JOCBASBOOFNAJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-5.8

> <PUBCHEM_EXACT_MASS>
229.06200837

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS(=O)(=O)O)NC(CO)(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS(=O)(=O)O)NC(CO)(CO)CO

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.06200837

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$