1194
  Mrv0541 02231215182D          

 23 24  0  0  1  0            999 V2000
    5.9370    1.4991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    0.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 12 10  1  1  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01194

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

> <INCHI_KEY>
HCRKCZRJWPKOAR-JTQLQIEISA-N

> <FORMULA>
C12H21N3O5S3

> <MOLECULAR_WEIGHT>
383.507

> <EXACT_MASS>
383.064332867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1762917916459971

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92896024067432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.5845048006590163

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.18479838453603

> <JCHEM_PKA_STRONGEST_BASIC>
6.4971012694040855

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
87.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01194

> <SECONDARY_ACCESSION_NUMBERS>
APRD00475

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brinzolamide

> <SYNONYMS>
Brinzolamida; Brinzolamide

> <PRODUCTS>
Azarga; Azopt; Brinzolamide; Sandoz Brinzolamide; Simbrinza

$$$$