461
  Mrv1909 05171921392D          

 16 17  0  0  0  0            999 V2000
    8.1296    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02537

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCC1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-10,15-16H,2-3H2,1H3

> <INCHI_KEY>
ATMFTHAMCVAMOK-UHFFFAOYSA-N

> <FORMULA>
C14H16O2

> <MOLECULAR_WEIGHT>
216.28

> <EXACT_MASS>
216.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.872110232987865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-hydroxybutyl)naphthalen-2-ol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.0416123783333338

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.652934686203588

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78931043553739

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5132066282944034

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.07980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02537

> <NAME>
4-(6-hydroxy-2-naphthyl)- butan-2-ol

> <UNII>
49OFA35110

$$$$