Mrv0541 11161311262D          

 23 25  0  0  0  0            999 V2000
    4.6712   -2.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6712    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.2689    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
    4.6712   -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
    4.2588    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6712   -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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022724

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1C(O)OC(=O)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5S/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/h2-10,14-15,17,19H,1H3

> <INCHI_KEY>
KETRNDQFHQCNAX-UHFFFAOYSA-N

> <FORMULA>
C17H16O5S

> <MOLECULAR_WEIGHT>
332.371

> <EXACT_MASS>
332.071844312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17188629262904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6868522233333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.6471628333783

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.859233183751249

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1725714008256345

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
84.63290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydro-5-Hydroxyrofecoxib

$$$$