Mrv1652310211600142D          

 23 24  0  0  1  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6 11  1  0  0  0  0
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  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12398

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(=O)OCCS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
JGBUBSOKFSVXKS-LBPRGKRZSA-N

> <FORMULA>
C17H20O5S

> <MOLECULAR_WEIGHT>
336.4

> <EXACT_MASS>
336.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.248534822796216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.8113724616666664

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826222751767634

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
87.69

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12398

> <SECONDARY_ACCESSION_NUMBERS>
DB05844

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Naproxen etemesil

> <SYNONYMS>
Naproxen etemesil

$$$$