461
  Mrv1909 05171921032D          

 18 19  0  0  0  0            999 V2000
    2.3633   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02530

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02530

> <NAME>
reduced 3-hydroxy-nabumetone

$$$$