Mrv0541 02241208412D          

 26 29  0  0  0  0            999 V2000
    2.1190   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -1.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -1.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034462

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(O)(CCC21)C(=C)C3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
GWJAUARFGPKLMT-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87958533410532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3518032406666673

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.684288724628655

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014393800177044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.179956538457496

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
91.89209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A100

$$$$