Mrv0541 02241223322D          

 23 25  0  0  0  0            999 V2000
    2.6328    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6480   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026227

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)C(CCC=C2C(O)=O)C1(C)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)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>
HHWOKJDCJVESIF-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25763062609803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.077313079666666

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4560168800551585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4717746532202276

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
91.0766

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Hardwickiic acid

> <SYNONYMS>
Hardwickic acid

$$$$