AL8
  Mrv0541 02231216032D          

 26 28  0  0  0  0            999 V2000
   -2.0427   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7732   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677    0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.6733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  6  0  0  0
  3 26  1  1  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02220

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CN(C2=CC=CC(OC)=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=RMOXCYSVWCHXII-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64992043673614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.033032739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O5S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.47563950486830725

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
403.497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.175319580733733

> <JCHEM_PKA_STRONGEST_BASIC>
6.723072107990655

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
92.78279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al7089a

$$$$