Mrv0541 05061307162D          

 19 19  0  0  0  0            999 V2000
    4.1401    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    5.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027836

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)CC(C)(O)CCC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7,10-11,18H,4,6,8-9H2,1-3H3

> <INCHI_KEY>
SUMMQMXACBFGLA-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.075684335543134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.196653664333332

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.322478882094703

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24838173795074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.860545823079094

> <JCHEM_POLAR_SURFACE_AREA>
67.51

> <JCHEM_REFRACTIVITY>
72.5508

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Athanagrandione

> <CAS>
69926-93-8

$$$$