Mrv1533004161508242D          

 26 29  0  0  0  0            999 V2000
    4.0460    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042236

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C=O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
JZBLVVPDEDCVQA-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17867830318939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3882718923333344

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.592553504633369

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920608162359104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0387693195355956

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
91.30979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gibberellin A36

$$$$