LI6
  Mrv0541 02231215422D          

 14 15  0  0  0  0            999 V2000
   -1.1747   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01754

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C(O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

> <INCHI_KEY>
BDLJEQMXDNMETQ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.1834

> <EXACT_MASS>
191.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8904310675011663

> <JCHEM_AVERAGE_POLARIZABILITY>
18.65417912485203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.4608371633333336

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.085140388882309

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.094275634344609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0457292271546903

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
52.2548

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01754

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

$$$$