MXX
  Mrv0541 02241213572D          

 17 18  0  0  0  0            999 V2000
   -2.0507   -0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5 14  1  0  0  0  0
  6  5  2  0  0  0  0
  6  9  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08228

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2N(C)C(=O)C=C(C)C2=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

> <INCHI_KEY>
FTGZPMFPUDKJBX-UHFFFAOYSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.2631

> <EXACT_MASS>
233.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.164813338170812e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
24.626311583102325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.445260484

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4996278301766581

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
65.60350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

$$$$