461
  Mrv0541 02231214422D          

 17 18  0  0  0  0            999 V2000
    8.1336    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.8333    0.0000 C   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
M  END
> <DATABASE_ID>
DB00461

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
BLXXJMDCKKHMKV-UHFFFAOYSA-N

> <FORMULA>
C15H16O2

> <MOLECULAR_WEIGHT>
228.2863

> <EXACT_MASS>
228.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.228399059645531e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.165625730820317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.2169937839999996

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.591539825276776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826872761363677

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.43110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00461

> <SECONDARY_ACCESSION_NUMBERS>
APRD01128

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nabumetone

> <SYNONYMS>
4-(6-Methoxy-2-naphthalenyl)-2-butanone; 4-(6-Methoxy-2-naphthyl)-2-butanone; Nabumeton; Nabumetona; Nabumétone; Nabumetone; Nabumetonum

> <PRODUCTS>
Mylan-nabumetone; Nabumetone; Nabumetone 1000 mg; Nabumetone 500 mg; Nabumetone 750 mg; Nabumetone-500; NuDroxiPAK N-500; PMS-nabumetone; Relafen; Relafen DS; Relafen Tablets 500mg; Relafen Tablets 750mg; Sandoz Nabumetone; Teva-nabumetone

> <INTERNATIONAL_BRANDS>
Arthaxan; Balmox; Dolsinal; Listran; Mebutan; Nabuser; Relif; Relifen; Relifex

$$$$