Mrv1652305191700122D          

 20 22  0  0  0  0            999 V2000
   -2.8906    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 11  1  0  0  0  0
 14  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 17  1  0  0  0  0
  4 15  1  0  0  0  0
  7 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01450

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2CC3=C(C(O)=CC=C3)C(=O)C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,8,13,16-17H,4H2,(H,19,20)

> <INCHI_KEY>
RRMMJVMTHXZXEG-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.966989840990486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-10-oxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.923339807

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.786744870642648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7855348085798672

> <JCHEM_PKA_STRONGEST_BASIC>
-5.607684558289255

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
72.9552

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-10-oxo-9,9a-dihydro-4aH-anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01450

> <NAME>
Rheinanthrone

$$$$