1194
  Mrv2304 05122320532D          

 21 22  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    1.3378    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    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.2134    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
    9.5635    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
    3.0791    1.4991    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 20  1  0  0  0  0
  6 21  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
 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 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03671

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCN1C[C@H](N)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1

> <INCHI_KEY>
MVBJPOIMDXIBKC-QMMMGPOBSA-N

> <FORMULA>
C10H17N3O5S3

> <MOLECULAR_WEIGHT>
355.44

> <EXACT_MASS>
355.033034181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000791324122746

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10340595979147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.4696747281138112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
132.79

> <JCHEM_REFRACTIVITY>
77.6763

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03671

> <NAME>
N-desethylbrinzolamide

> <UNII>
88WG3B2PNK

$$$$