Mrv0541 02231217122D          

 12 12  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <DATABASE_ID>
DB03814

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]S(=O)(=O)CC[NH+]1CCOCC1

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

> <INCHI_KEY>
InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6667576923513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.056528599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.485973910914979

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
195.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5187937803675098

> <JCHEM_PKA_STRONGEST_BASIC>
6.510821105190105

> <JCHEM_POLAR_SURFACE_AREA>
70.86999999999999

> <JCHEM_REFRACTIVITY>
53.644100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(N-Morpholino)-Ethanesulfonic Acid

$$$$