NOA
  Mrv0541 02241213592D          

 15 16  0  0  0  0            999 V2000
   -0.0733   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08286

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
InChIKey=GHRYSOFWKRRLMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.590784982451627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
202.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yloxy)acetic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.2830346153333334

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
202.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.048630187880515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912887795541569

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthyloxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHYLOXYACETIC ACID

$$$$