2202
  -OEChem-10061700113D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0000   -2.1825    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -2.2811   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -2.2810   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9876    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.1862    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.1861    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2127    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.2127    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9580    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8667    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.8666   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.9189   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.9189    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    1.1642   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.1641   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -0.2278   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -0.2278   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.6306   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.6272    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.9540    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    2.9539   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    1.7035   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.7034   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.7592   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.7683   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.5636   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -2.6693    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NUZWLKWWNNJHPT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

> <INCHI_KEY>
NUZWLKWWNNJHPT-UHFFFAOYSA-N

> <FORMULA>
C14H10O3

> <MOLECULAR_WEIGHT>
226.231

> <EXACT_MASS>
226.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12178471239394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
4.2440164209999995

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.116311869440775

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.46973376480972

> <JCHEM_PKA_STRONGEST_BASIC>
-5.615257650588583

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.2745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthralin

> <JCHEM_VEBER_RULE>
0

$$$$