[NO NAME]
  Mrv0541 04181213042D          
Created with ChemWriter - http://chemwriter.com
 23 25  0  0  0  0            999 V2000
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    5.0838    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9569   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022723

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3

> <INCHI_KEY>
NCBVUSNBLYMFPP-UHFFFAOYSA-N

> <FORMULA>
C17H14O5S

> <MOLECULAR_WEIGHT>
330.355

> <EXACT_MASS>
330.056194248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.673776600265455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.1966865623333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.242948308794187

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.471847803113054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.341929911025347

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
85.11000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxyrofecoxib

$$$$