Mrv1909 02102017052D          

 17 19  0  0  0  0            999 V2000
    0.0574    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 17 15  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08744

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=O)N(C)C2=C3OCOC3=CC=C12

> <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>
DPXXJCMMMXZVSW-UHFFFAOYSA-N

> <FORMULA>
C12H11NO4

> <MOLECULAR_WEIGHT>
233.22

> <EXACT_MASS>
233.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1483498604374274e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
23.03958968288866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9387374816841165

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
60.8055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Casimiroin

> <SYNONYMS>
6-Methoxy-9-methyl-(1,3)dioxolo(4,5-h)quinolin-8(9H)-one

$$$$