461
  Mrv1909 05171921192D          

 17 18  0  0  0  0            999 V2000
    8.1323    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02535

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)C=C(CCC(C)O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-11,16H,3-4H2,1-2H3

> <INCHI_KEY>
JNVOSYBERVWSGY-UHFFFAOYSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.307

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00415777503807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-methoxynaphthalen-2-yl)butan-2-ol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.1875064343333332

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.652934091690895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5132066282944034

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.56210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-03 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>
1

> <DRUGBANK_ID>
DBMET02535

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

> <UNII>
394320Y6J8

$$$$