ADL
  Mrv0541 02231215542D          

 21 23  0  0  0  0            999 V2000
    2.7924   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02019

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=C(O)C2=C(CC3=C(C(O)=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

> <INCHI_KEY>
IXLRLZOYKJERRA-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0540546136066724

> <JCHEM_AVERAGE_POLARIZABILITY>
28.286267537020397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,8-dihydroxy-9-oxo-9,10-dihydroanthracen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.881764710333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.389093433518308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.408331525523178

> <JCHEM_PKA_STRONGEST_BASIC>
-5.615277510312799

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
75.58209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02019

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetyl Dithranol

$$$$