5472495
  -OEChem-01051815263D

 43 45  0     0  0  0  0  0  0999 V2000
   -5.7294   -0.1929   -0.2715 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -4.2635    0.1517 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    0.5019   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.6235   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449    0.1011    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.2534   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.5594    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    1.1500    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.6214    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.6599    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.3116    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    0.5009    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.8949    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -1.9911    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.2746    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    3.0681    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    1.3828    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -2.9701    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.6147    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.2307   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    1.0608    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013    0.4161   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.5522   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.7442   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    0.5743    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.9571   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -0.4047    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    1.3579    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    2.9792    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -2.2857    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.0713    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    3.5111    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    3.6126   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    3.2297    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -3.3932   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    1.4812   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.1781    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    0.6223   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.3181    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -2.1930   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -2.3181    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -2.4035   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    0.5312   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 43  1  0  0  0  0
  4 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <INCHI_KEY>
MVGSNCBCUWPVDA-MFOYZWKCSA-N

> <FORMULA>
C20H17FO4S

> <MOLECULAR_WEIGHT>
372.41

> <EXACT_MASS>
372.083158364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03002054788496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1Z)-5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.033048541666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.20167889309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9373762460487653

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
99.20079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulindac sulfone

> <JCHEM_VEBER_RULE>
0

$$$$