Mrv1652310201623352D          

 11 10  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12197

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CS(O)(=O)=O)N(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)

> <INCHI_KEY>
QYNRGGHZWCUZLK-UHFFFAOYSA-N

> <FORMULA>
C4H9Cl2NO3S

> <MOLECULAR_WEIGHT>
222.08

> <EXACT_MASS>
220.9680197

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.444812158236804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dichloroamino)-2-methylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
0.0022629163333332536

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7834799931614862

> <JCHEM_PKA_STRONGEST_BASIC>
-8.439758721852309

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
44.7135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dichloroamino)-2-methylpropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12197

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Auriclosene

> <SYNONYMS>
Auriclosene

$$$$