Mrv0541 02241215442D          

 25 28  0  0  0  0            999 V2000
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    1.2378   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5710    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0948    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2536    2.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 18 25  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029000

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCCC2(C=O)C3CCC4CC3(CC4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
QQRSSHFHXYSOMF-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30624436078322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.6190829593333342

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.705963558455753

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.032364572695151

> <JCHEM_PKA_STRONGEST_BASIC>
-7.111053982327899

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
89.79429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A24

> <CAS>
19427-32-8

$$$$