461
  Mrv1909 05171917592D          

 18 19  0  0  0  0            999 V2000
    2.3646   -1.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199   -0.8104    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  2  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>
DBMET02521

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9,15,17H,8H2,1-2H3

> <INCHI_KEY>
PQTCWVBCWVAYKX-UHFFFAOYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.29

> <EXACT_MASS>
244.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.95867142666645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3459278633333334

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.64650556671977

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.320290458094146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5335012860021924

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.9233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02521

> <NAME>
3-OH-nabumetone

$$$$