4816
  Mrv0541 02231217562D          

 18 20  0  0  0  0            999 V2000
    3.6957    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5514    0.0000 C   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
  4 12  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
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04816

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04816

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Dantron

> <SYNONYMS>
1,8-dihydroxy-9,10-anthracenedione; 1,8-dihydroxy-9,10-anthraquinone; 1,8-dihydroxyanthra-9,10-quinone; 1,8-Dihydroxyanthrachinon; 1,8-Dihydroxyanthraquinone; Chrysazin; Danthron; Dantron; Dantrona; Dantrone; Dantronum

> <PRODUCTS>
Doss Tab; Regulex D Cap

> <INTERNATIONAL_BRANDS>
Altan; Antrapurol; Bancon; Duolax; Prugol; Roydan; Scatron D; Zwitsalax

$$$$