19933739
  -OEChem-05171917393D

 32 33  0     1  0  0  0  0  0999 V2000
    4.9977    1.1813    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.0646   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.2554    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0819   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.4272    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.0161   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2873    0.5450    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.6899    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.7509    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.7016    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.8640    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.1048   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.6581    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.8957   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.2212   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    1.4957   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    0.6059    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -1.1203    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    0.8259   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -0.9248   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.8563    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.6831    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -2.5792    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.8696   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    1.0011   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    0.1831   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.7747   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    2.6638    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.8889   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    2.3691   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.2103    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.8831   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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 21  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 22  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 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$