Mrv1909 02072021592D          

 17 18  0  0  1  0            999 V2000
   16.4632   -6.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4632   -5.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7465   -7.1532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2516   -6.9921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7465   -5.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2516   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0298   -6.7233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3345   -7.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1228   -7.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7175   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0298   -5.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7465   -4.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3311   -7.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5417   -6.3291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9537   -7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5417   -5.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2584   -5.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 10  6  2  0  0  0  0
  7 13  1  1  0  0  0
 11  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03010

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@H](N)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

> <INCHI_KEY>
HVURBRAECUMAHY-NJGYIYPDSA-N

> <FORMULA>
C8H12N2O4S3

> <MOLECULAR_WEIGHT>
296.387

> <EXACT_MASS>
295.995918952

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5828236563068496

> <JCHEM_AVERAGE_POLARIZABILITY>
27.367445380245346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-amino-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.9641184403872518

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.799013911299562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21506676105262

> <JCHEM_PKA_STRONGEST_BASIC>
7.262224308013861

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
62.937900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03010

> <NAME>
N-desethyldorzolamide

> <UNII>
F1043V1890

$$$$