FLV
  Mrv0541 02231216152D          

 15 16  0  0  0  0            999 V2000
   -0.7393    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.8247    0.0000 O   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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02521

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C=C(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

> <INCHI_KEY>
InChIKey=RROPNRTUMVVUED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.308030026330528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
206.021523302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,7-trihydroxy-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0185296259999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
206.1516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.5555686706994

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.116416527308647

> <JCHEM_PKA_STRONGEST_BASIC>
-4.453885671783742

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
52.1124

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flaviolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5,7-Trihydroxynaphthoquinone

$$$$