 
  Mrv1533006081517182D          
 
 14 15  0  0  1  0            999 V2000
   12.9563  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6732  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -9.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903  -10.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5409   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3865   -9.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6658   -8.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760  -10.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371  -10.7394    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005478

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1CC(=O)C2=C(C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1

> <INCHI_KEY>
RTWVXIIKUFSDJB-ZETCQYMHSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.186

> <EXACT_MASS>
194.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.806526377543243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3,6,8-trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.0931829579999999

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.403367932288488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.760432657761878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847285041463751

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
49.803999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scytalone

> <JCHEM_VEBER_RULE>
0

$$$$
