Mrv2104 12152213382D          

 19 21  0  0  0  0            999 V2000
   -2.1434   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002552

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3

> <INCHI_KEY>
LQGUBLBATBMXHT-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.241

> <EXACT_MASS>
254.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14652203671540653

> <JCHEM_AVERAGE_POLARIZABILITY>
25.514998563874897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.1249968206666665

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.594259866958376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.940475575263968

> <JCHEM_PKA_STRONGEST_BASIC>
-5.64676034239525

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
70.15400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
turkey rhubarb

> <JCHEM_VEBER_RULE>
0

$$$$