XM5
  Mrv0541 02241214172D          

 17 19  0  0  0  0            999 V2000
   -1.7845    1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08744

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.030425343517866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
233.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.44372236833333356

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
233.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9387374816841167

> <JCHEM_POLAR_SURFACE_AREA>
48

> <JCHEM_REFRACTIVITY>
60.8055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-9-methyl-2H-[1,3]dioxolo[4,5-h]quinolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

$$$$