Mrv1652306031608382D          

 16 16  0  0  0  0            999 V2000
   -0.7145   -4.5375    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
    1.4289    0.8250    0.0000 C   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
   -0.0000   -3.3000    0.0000 C   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
    0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044864

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCNS(=O)(=O)C1=CC(N)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4S/c1-15-5-4-11-16(13,14)7-2-3-9(12)8(10)6-7/h2-3,6,11-12H,4-5,10H2,1H3

> <INCHI_KEY>
OBKGPHQISCCCIY-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O4S

> <MOLECULAR_WEIGHT>
246.28

> <EXACT_MASS>
246.067428113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.045840056139316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-hydroxy-N-(2-methoxyethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.37651413266666656

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.16584968468579

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.078949944378891

> <JCHEM_PKA_STRONGEST_BASIC>
2.503826718667906

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
60.83740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-hydroxy-N-(2-methoxyethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-amino-4-hydroxy-N-(2-methoxyethyl)benzenesulfonamide

$$$$