Mrv0541 02241217252D          

 19 21  0  0  0  0            999 V2000
   -1.3201   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015365

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(OC1=O)C1C(C)=CC(=O)C1=C(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3

> <INCHI_KEY>
YMUOZXZDDBRJEP-UHFFFAOYSA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.301

> <EXACT_MASS>
262.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.67706470411067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1213753326666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.626424201981763

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578780422018742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9001623975370725

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
70.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,6,9-trimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015365

> <GENERIC_NAME>
Austricin

$$$$