AL1
  Mrv0541 02231216192D          

 23 25  0  0  0  0            999 V2000
   -2.7609   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.4012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.2662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    0.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02602

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)N1CCC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)

> <INCHI_KEY>
ICIXQGGQPKFQRL-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O5S3

> <MOLECULAR_WEIGHT>
374.456

> <EXACT_MASS>
374.006483638

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06225985071192198

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24898066138042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.2852690723333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177874435700636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830237520152238

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
85.14319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02602

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL7182

$$$$