Mrv0541 05061306182D          

 25 28  0  0  0  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026833

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
SFGDEUSMQMGAFH-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00851972876272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.1992880856666672

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784298357879236

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110357565300114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7096443143046356

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
90.67199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A110

$$$$