Mrv1909 07091917512D          
 
 20 22  0  0  0  0            999 V2000
   14.3374  -11.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760  -11.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8244  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0164  -12.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1634  -12.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137  -13.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6879  -13.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7253  -11.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402  -11.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7662  -12.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -13.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8134  -12.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3967  -12.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1832  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3863  -11.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -10.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3797  -10.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8092  -10.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9981  -12.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3269  -11.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  3  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02600

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)

> <INCHI_KEY>
YITIUNLDWDJVSI-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O3

> <MOLECULAR_WEIGHT>
268.2674

> <EXACT_MASS>
268.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.97650748334582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.158899743

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336409427683005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.980749519799124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.715491739046656

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
75.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02600

> <NAME>
Iminoquinone

$$$$