Mrv2104 12152213452D          

 21 23  0  0  0  0            999 V2000
   24.9798  -32.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0108  -33.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2648  -31.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6982  -31.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2579  -33.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6810  -33.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5464  -32.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2269  -31.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4062  -32.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7050  -31.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5429  -33.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2544  -34.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3994  -33.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313  -31.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313  -33.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1075  -33.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129  -32.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313  -31.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129  -33.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8191  -33.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1075  -34.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002553

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

> <INCHI_KEY>
FCDLCPWAQCPTKC-UHFFFAOYSA-N

> <FORMULA>
C15H8O6

> <MOLECULAR_WEIGHT>
284.223

> <EXACT_MASS>
284.032087978

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.16857905772119

> <JCHEM_AVERAGE_POLARIZABILITY>
26.62130457292816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.269158339333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.888785008496843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3987740112758105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646915529565238

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
72.369

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monorhein

> <JCHEM_VEBER_RULE>
0

$$$$