Mrv1572004221604482D          

 22 22  0  0  1  0            999 V2000
    1.3900   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.5396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0390   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3085    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    0.7945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  2  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  2  0  0  0  0
  6 21  1  6  0  0  0
  8 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000931

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S3.ClH/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);1H/t6-,8-;/m0./s1

> <INCHI_KEY>
OSRUSFPMRGDLAG-QMGYSKNISA-N

> <FORMULA>
C10H17ClN2O4S3

> <MOLECULAR_WEIGHT>
360.89

> <EXACT_MASS>
360.0038983

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.624826327116843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1λ⁶-thieno[2,3-b]thiopyran-6-sulfonamide hydrochloride

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.12213323316296038

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.427629743617167

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.159008311328709

> <JCHEM_PKA_STRONGEST_BASIC>
6.875389582025971

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.46109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dorzolamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000931

> <NAME>
Dorzolamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00869

> <DRUG_NAME>
Dorzolamide

> <CAS_NUMBER>
130693-82-2

> <UNII>
QZO5366EW7

$$$$