2950
  -OEChem-10051720423D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0004   -2.3654   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.9787   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.4514    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -2.4516   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.3917    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.3919    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.0047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.0045    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.1410    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7540    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0899    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.0902   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.7029   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.7028    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.3901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.3905   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.0032   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.0030    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    2.7893   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.7891    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.9159   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -0.9254   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.5458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    1.5454    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.7279    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

> <INCHI_KEY>
QBPFLULOKWLNNW-UHFFFAOYSA-N

> <FORMULA>
C14H8O4

> <MOLECULAR_WEIGHT>
240.2109

> <EXACT_MASS>
240.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16885289455922778

> <JCHEM_AVERAGE_POLARIZABILITY>
23.192673494429897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.6115754313333324

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.538104134126353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.890131898008518

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646801086942521

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
65.11280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$