Mrv0541 04191212152D          

 19 20  0  0  1  0            999 V2000
   16.8537   -6.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -7.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6415   -7.1322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -5.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6415   -5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -6.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7257   -7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135   -7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1071   -6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -4.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7230   -7.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -6.4697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3425   -7.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -5.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6469   -6.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182   -4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072   -4.8202    0.0000 C   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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00869

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

> <INCHI_KEY>
InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.55452028867875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.02721908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.15111351272826437

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
324.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.427629743617562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.184278107455052

> <JCHEM_PKA_STRONGEST_BASIC>
7.1401997858992345

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.46110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dorzolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00869

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dorzolamide

> <SYNONYMS>
Dorzolamid; Dorzolamida; Dorzolamide; Dorzolamidum

> <BRANDS>
Trusopt

> <SALTS>
Dorzolamide Hydrochloride

$$$$