Mrv0541 02241223402D          

 23 27  0  0  0  0            999 V2000
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    1.4235   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1198    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2973    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0314    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025951

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC34CC1C2CC3C1(C)CCCC(C)(C1CC4O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-12-11(7-14(17)20)19(12,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
REFPIPGRFRVTDA-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2313538021033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.1588684920000007

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.635589846513509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4031043639739539

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.12109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ciliaric acid

$$$$