533
  Mrv0541 02231214452D          

 22 24  0  0  0  0            999 V2000
    4.6713   -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
    4.6713    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
    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
    4.6713   -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
  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  8  2  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
M  END
> <DATABASE_ID>
DB00533

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

> <INCHI_KEY>
RZJQGNCSTQAWON-UHFFFAOYSA-N

> <FORMULA>
C17H14O4S

> <MOLECULAR_WEIGHT>
314.356

> <EXACT_MASS>
314.061279626

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.649503276859619e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
31.729585844521722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.560910504

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.203736653376044

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.116721730475403

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993318649694414

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
84.08010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00533

> <SECONDARY_ACCESSION_NUMBERS>
APRD00151

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Rofecoxib

> <SYNONYMS>
3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone; Rofecoxib; Rofécoxib; Rofecoxibum

> <PRODUCTS>
Vioxx Suspension 12.5mg/5ml; Vioxx Tab 12.5mg; Vioxx Tab 25mg

> <INTERNATIONAL_BRANDS>
Vioxx

$$$$