EMO
  Mrv0541 02241213362D          

 20 22  0  0  0  0            999 V2000
   -1.7000   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  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 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07715

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

> <INCHI_KEY>
InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.569278041890755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.821431499

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.4370214527496

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.388392381660507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159786679140308

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
72.13489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emodin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE

$$$$