AL6
  Mrv0541 02231217382D          

 23 25  0  0  0  0            999 V2000
   -2.3230   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.1049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04371

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)N1C=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S3/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/h2-8H,1H3,(H2,14,16,17)

> <INCHI_KEY>
FBBLOSCXOZYUSS-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5S3

> <MOLECULAR_WEIGHT>
372.44

> <EXACT_MASS>
371.990833574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06687373640381766

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2277967592224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5220481173333327

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.144684824158047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83078669715803

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
85.23629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04371

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL6528

$$$$