NPS
  Mrv0541 02241214002D          

 18 19  0  0  0  0            999 V2000
    5.1682   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -2.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8827   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -3.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -3.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
  3  1  1  0  0  0  0
  4 11  1  6  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10 13  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08298

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.644134774727988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
230.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.985785874666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
230.2592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190353313973411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411505428834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.8535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naproxen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

$$$$