Mrv2104 12142215002D          

 20 22  0  0  0  0            999 V2000
    1.8683   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 10  1  0  0  0  0
  7 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002550

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

> <INCHI_KEY>
YDQWDHRMZQUTBA-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011330937019535736

> <JCHEM_AVERAGE_POLARIZABILITY>
26.516143273960047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.844225664

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.463977885414508

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.800870223762953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945233505196911

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
71.9287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aloe emodin

> <JCHEM_VEBER_RULE>
0

$$$$