3013848
  -OEChem-10311711373D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.1547    0.9689    0.5558 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.3699    0.5675 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    0.6550   -0.0052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.0180   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.2127    1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    1.5709    1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -0.6108   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.3363   -1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.4365    0.1694 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7092   -2.8492    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.5224   -1.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.7982   -0.8507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6495   -1.1797   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.7898   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.3972    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.8895   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.2441    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    0.2121   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -3.8518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.4605   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.7636    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.6472   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.5771    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    0.1282    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    1.4910   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.2351   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.4633   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -1.9205   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -1.7286   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -3.3000    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -3.5196    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -4.7355    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -4.1812   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    0.8676   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.3144    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -0.9815    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    0.2362    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.9895   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    2.4562   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349    0.5248   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192    2.0632   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.0732   -0.2873 H   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 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
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 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMOXCYSVWCHXII-LBPRGKRZSA-N/SDF?record_type=3d

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

> <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>
RMOXCYSVWCHXII-LBPRGKRZSA-N

> <FORMULA>
C14H17N3O5S3

> <MOLECULAR_WEIGHT>
403.497

> <EXACT_MASS>
403.033032739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64992043656682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.5579611400891828

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166352990858122

> <JCHEM_PKA_STRONGEST_BASIC>
6.441958697867372

> <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-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$