118753585
  -OEChem-05171917053D

 33 34  0     1  0  0  0  0  0999 V2000
    2.8275   -1.3689    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.5062   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363   -0.0536    0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    0.0052    0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1793    0.3277   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    0.2653    0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7301    0.4844   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.6237   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.4928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.7801    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.7362   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -0.1058    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.8846    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -1.5973   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.9111    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.1971    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.4489   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.6057    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.4578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.2551   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.3229   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.5991   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.6067   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -1.1814    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546    0.1347    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.4348    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.8724    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.5853   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.4615    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    1.8864    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -0.2802   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -2.3154   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    0.8790    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)C(O)CC1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8-9,14-17H,7H2,1H3

> <INCHI_KEY>
VURKJRPIIZIBLT-UHFFFAOYSA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.279

> <EXACT_MASS>
232.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.528802473076667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-hydroxynaphthalen-2-yl)butane-2,3-diol

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9667087713333329

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956731481265152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.787279676687422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015222307454822

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
66.44130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 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

$$$$