Mrv0541 01081307472D          

 19 21  0  0  0  0            999 V2000
   -3.6929   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -4.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -4.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -4.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -7.3465    0.0000 C   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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9  8  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030175

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

> <INCHI_KEY>
LAJSXCAVRQXZIO-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50717669234175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
4.453872488666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.01257303837639

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.965975537429991

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128043918413479

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
71.2966

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Emodinanthrone

> <CAS>
491-60-1

$$$$