Mrv0541 05061309152D          

 18 20  0  0  0  0            999 V2000
    1.6592    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    2.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    2.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030302

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(C)(O)C3=CCC(C)=C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3

> <INCHI_KEY>
BXBCLQRTBGRRDB-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49621338801204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,8H,9bH-azuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.6147755826666663

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.918780298780423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358023398042334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.070076365652228

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.5745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,6,9-trimethyl-3H,3aH,4H,5H,8H,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artabsin

> <CAS>
24399-20-0

$$$$