Mrv0541 04191212132D          

 25 27  0  0  0  0            999 V2000
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   11.5256   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00605

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)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>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

> <FORMULA>
C20H17FO3S

> <MOLECULAR_WEIGHT>
356.411

> <EXACT_MASS>
356.088243305

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987706615081504

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21306861562222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.9261546376666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.87115008865042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090206179273906

> <JCHEM_PKA_STRONGEST_BASIC>
-8.134925876008337

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
99.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00605

> <SECONDARY_ACCESSION_NUMBERS>
APRD01243

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sulindac

> <SYNONYMS>
(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid; cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid; cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid; Sulindac; Sulindaco; Sulindacum

> <PRODUCTS>
Apo-sulin Tab 150mg; Apo-sulin Tab 200mg; Clinoril; Clinoril Tab 150mg; Clinoril Tab 200mg; Nu-sulindac Tab 150mg; Nu-sulindac Tab 200mg; Penta-sulindac; Sulindac; Sulindac-150 Tab 150mg; Sulindac-200 Tab 200mg; Sunlindac; Teva-sulindac

> <SALTS>
Sulindac sodium

$$$$