Mrv1652305271900232D          

 17 18  0  0  0  0            999 V2000
   -1.6795    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8929    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001923

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O

> <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>
CMWTZPSULFXXJA-VIFPVBQESA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.805555879075378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
64.85350000000001

> <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

> <BMDB_ID>
BMDB0001923

> <GENERIC_NAME>
Naproxen

> <SYNONYMS>
(+)-(S)-Naproxen; (+)-Naproxen; (S)-Naproxen; 2-(6-Methoxy-2-naphthyl)propionic acid; Acusprain; Anexopen; Apronax; Artagen; Arthrisil; Artrixen; Artroxen; Atiflan; Axer; Bipronyl; Calosen; Clinosyn; Congex; d-Naproxen; Danaprox; Daprox; Diocodal; DL Naproxen; DL-Naproxen; Duk; Dysmenalgit; Dysmenalgit N; Ec-Naprosyn; Equiproxen; Flexipen; Floginax; Fuxen; Genoxen; Lefaine; Leniartil; Nafasol; Naixan; Nalyxan; Napflam; Napmel; Naposin; Naprosyne; Naproxen; Naproxen Sodium; Naproxene; Naproxeno; Naproxenum; Novonaprox; Nycopren; Opipramol

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