Mrv1909 06271922252D          

 17 18  0  0  0  0            999 V2000
   -2.5842   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -3.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 10  3  2  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02587

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(COC1=CC=CC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)

> <INCHI_KEY>
CFQFHRDQYGTGFA-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.235

> <EXACT_MASS>
232.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.432159515592907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8048888909999996

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492715188379393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.894520890237813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142999297012002

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
61.09360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02587

> <NAME>
α-Naphthoxylactic Acid

$$$$