Mrv0541 05061311092D          

 23 25  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -2.7709    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
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019038

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)

> <INCHI_KEY>
ULDQVWIHFPQAFF-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92027300026878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.077313079666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.953978612232342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.473502244841282

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
91.07659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019038

> <GENERIC_NAME>
ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid

$$$$