Mrv0541 08151315302D          

 23 24  0  0  0  0            999 V2000
   -0.5598   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    1.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 21 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022725

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)

> <INCHI_KEY>
BBBDYOCLJIKLKC-UHFFFAOYSA-N

> <FORMULA>
C17H18O5S

> <MOLECULAR_WEIGHT>
334.387

> <EXACT_MASS>
334.087494376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56953422944215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5009557733333332

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.312446986051093

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677941269679216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6749385166409922

> <JCHEM_POLAR_SURFACE_AREA>
91.67000000000002

> <JCHEM_REFRACTIVITY>
87.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rofecoxib-threo-3,4-dihydrohydroxy acid

$$$$