78165
  -OEChem-03091113222D

 25 25  0     0  0  0  0  0  0999 V2000
    3.0000   -1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 25  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQACAAAAADlwAaAAAMABIIAAAAAAHBAAAAAAAAAAAAIAAACAAAAAAADAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-morpholinoethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-morpholinyl)ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-morpholin-4-ylethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-morpholin-4-ylethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholinoethanesulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
195.056529

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
195.23672

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
75.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.056529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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
3

$$$$