Mrv1909 01012021262D          

 15 16  0  0  0  0            999 V2000
   -0.7142    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  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>
RROPNRTUMVVUED-UHFFFAOYSA-N

> <FORMULA>
C10H6O5

> <MOLECULAR_WEIGHT>
206.1516

> <EXACT_MASS>
206.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0801460117858

> <JCHEM_AVERAGE_POLARIZABILITY>
18.30803002633053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.054806139260798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.784001946840106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.634865671783741

> <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>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02521

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flaviolin

> <SYNONYMS>
2,5,7-Trihydroxy-1,4-naphthalenedione; 2,5,7-trihydroxynaphthoquinone

$$$$