10911373
  -OEChem-05171917193D

 35 36  0     1  0  0  0  0  0999 V2000
    5.3244   -1.2790   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    0.1740    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.2660   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.0044    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.4800   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.1456    0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9380   -0.4221   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.6062   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8822   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    1.7627   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.9640   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -0.3302    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.5040   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.0661    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -0.0202    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.3029   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389   -0.9803    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.5658   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.1436   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.9212    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.8116    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.7375   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.6062   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.6165   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.9751    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -1.2295    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -0.4626    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589    0.5328    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -2.5150   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    2.0628    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -2.1902   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -2.0646   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8542   -1.4531   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
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 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNVOSYBERVWSGY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$