Mrv1909 06132017072D          

 23 24  0  0  0  0            999 V2000
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   -0.4124   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8251    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8251    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
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  5 19  1  0  0  0  0
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 23  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00172

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)[C@H](CO)[C@H](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)/t15-,16+/m0/s1

> <INCHI_KEY>
BBBDYOCLJIKLKC-JKSUJKDBSA-N

> <FORMULA>
C17H18O5S

> <MOLECULAR_WEIGHT>
334.39

> <EXACT_MASS>
334.087494854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995238661071293

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10265163007537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.25935514886754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677941269679086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6749385166409922

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
87.04

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00172

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

> <CAS_NUMBER>
475158-23-7

> <UNII>
Z3UJB09V82

$$$$