Mrv0541 05061305292D          

 26 31  0  0  0  0            999 V2000
    5.9868    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    5.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    6.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    4.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    6.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    3.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    4.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    5.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  7  1  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 25 16  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024770

> <DATABASE_NAME>
chemdb

> <SMILES>
OC12C(COC3=CC4=C(OCO4)C=C13)OC1=C(C=C3C=COC3=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O7/c20-18-10-3-9-1-2-22-12(9)5-13(10)26-17-7-23-14-6-16-15(24-8-25-16)4-11(14)19(17,18)21/h1-6,17,21H,7-8H2

> <INCHI_KEY>
HLEAVDSSZUIWQI-UHFFFAOYSA-N

> <FORMULA>
C19H12O7

> <MOLECULAR_WEIGHT>
352.2944

> <EXACT_MASS>
352.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33459463152187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁷,²¹]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9097641453333332

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.026236562356312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.045826688824046

> <JCHEM_POLAR_SURFACE_AREA>
87.36000000000001

> <JCHEM_REFRACTIVITY>
85.75219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxydolineone

> <JCHEM_VEBER_RULE>
0

> <NAME>
13alpha-Hydroxydolineone

> <CAS>
28617-71-2

$$$$