Mrv1909 02252022382D          

  6  5  0  0  0  0            999 V2000
   -1.0716   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03635

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-N

> <FORMULA>
C2H6O3S

> <MOLECULAR_WEIGHT>
110.132

> <EXACT_MASS>
110.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999949688968

> <JCHEM_AVERAGE_POLARIZABILITY>
9.418094487638886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2983367695760488

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
21.403900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03635

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethanesulfonic acid

> <SYNONYMS>
1-ethanesulfonic acid; 2-ethanesulfonic acid; Ethane sulphonic acid; Ethanesulphonic acid; Ethylsulfonic acid; Ethylsulphonic acid

$$$$