Mrv1909 10301918572D          

 13 14  0  0  0  0            999 V2000
    5.6262    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04744

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H

> <INCHI_KEY>
CSFWPUWCSPOLJW-UHFFFAOYSA-N

> <FORMULA>
C10H6O3

> <MOLECULAR_WEIGHT>
174.1528

> <EXACT_MASS>
174.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.419152508837577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.975660269333333

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.319285276038729

> <JCHEM_PKA_STRONGEST_BASIC>
-5.401604620510081

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
48.150600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lawsone

> <SYNONYMS>
2-hydroxy-1,4-naphthalenedione; 2-hydroxy-1,4-naphthoquinone; 2-hydroxynaphthoquinone; Lawsone

$$$$