71374602
  -OEChem-05171917463D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.3657   -0.0369   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -0.1728    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.2258    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.4056    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.5390    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.0943   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.7436   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.6910    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.6669    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.8362   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.6317    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.8957   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.2934   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -0.2011   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -1.4623    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -0.6513   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    1.1303    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -0.5723    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.7209   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.0120   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.6742    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    2.5284    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    2.8312   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -2.6267    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.8785   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -2.3199    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.1452   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.7652   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -1.5957   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    0.8997   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-9,16H,2-3H2,1H3

> <INCHI_KEY>
MLTSMDXZECLWCK-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.023849791420535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-hydroxynaphthalen-2-yl)butan-2-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.0710997279999996

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.591539825347173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782795811303023

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4968938288033495

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.948800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-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>
1

$$$$