Mrv1909 02092020242D          

 22 23  0  0  0  0            999 V2000
    0.4994    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.9702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.3028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7452   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
  2 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  1  0  0  0  0
 20 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03877

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1

> <INCHI_KEY>
XACIEZJJSXJZMD-VIFPVBQESA-N

> <FORMULA>
C11H19N3O5S3

> <MOLECULAR_WEIGHT>
369.481

> <EXACT_MASS>
369.048682803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17608648368439264

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52769435066688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.6444244169799264

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.184228444543672

> <JCHEM_PKA_STRONGEST_BASIC>
6.496797618970351

> <JCHEM_POLAR_SURFACE_AREA>
118.80000000000001

> <JCHEM_REFRACTIVITY>
82.33409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03877

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL-4623

$$$$