20502766
  -OEChem-05171917033D

 36 37  0     1  0  0  0  0  0999 V2000
    3.1204   -1.4437    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.5910   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    0.1808    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.0650    0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5569    0.3408   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.5371   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.1486    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2248   -0.5365   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.3683   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.9069    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    1.7911   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -0.3044    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.9762    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -1.4377   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.0749    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.0014    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.2525   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364   -0.9586    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.5104    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.4160   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    1.2732   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.2095    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -1.5138   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    2.6347   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -1.3855    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -0.0940    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.2086    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    2.9649    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -2.4264   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    2.0492    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -1.5172    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -2.1284   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -0.3930   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504   -0.6349    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -1.7445    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -1.3258   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  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 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 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  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
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9-10,15-17H,8H2,1-2H3

> <INCHI_KEY>
MCZLAGYGEYMZAQ-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.646079158530245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.1126028273333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.501203998600534

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.95629482327817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015222307454822

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
70.92360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-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

$$$$