124075
  -OEChem-02102012053D

 28 30  0     0  0  0  0  0  0999 V2000
    2.5171   -1.2730   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.8676   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.9074    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -2.7438    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.6372   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -0.3870    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.8128    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.2676   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.9598    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    0.7473    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    2.0599    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    2.1387    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -1.7056    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.4259    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.5537   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.8849   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.3851   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.9873    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    3.0963    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.4823    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.7748   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.9012    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0125    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.8749   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -3.7492   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    3.3275   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.6844   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.5866   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08744

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DPXXJCMMMXZVSW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$