Mrv1572004221604032D          

 27 29  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    4.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    4.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    3.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    4.3169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 12  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
 27  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017534

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C1/C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)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>
38.05573327703483

> <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>
19.701678645355102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9373762460490016

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
99.20079999999997

> <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

> <NAME>
Sulindac sulfone

> <CAS>
59973-80-7

$$$$