7297549
  -OEChem-11111916473D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.6599   -1.4491   -1.3734 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.2716   -0.8588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    1.0986   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -2.6416   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -1.5086   -2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -2.0236    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8648   -1.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.5820    0.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -0.1506   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.9017   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.1662    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    1.9226    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    1.9382   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.8703    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -0.9854   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.8098    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    0.0796    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.6179    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    3.0310    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -1.5381    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    1.5213   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -0.1694    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.7733   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    2.6422   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -0.4106   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.9382   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.9746    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    2.7526   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    0.8461    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -1.0467    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    3.1989    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    3.9732    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    2.7916    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.9264    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    0.8905   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    3.5262   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.9078   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    2.3803   -2.6014 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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=NC(=O)\C(S1)=C\C1=CC=C(C)O1)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-

> <INCHI_KEY>
MXAPQGDBWFYKKX-ZROIWOOFSA-N

> <FORMULA>
C16H14N2O4S2

> <MOLECULAR_WEIGHT>
362.423

> <EXACT_MASS>
362.039498326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25583012786883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.7819197413333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977489940591088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877594734581916

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
93.97579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$