Mrv0541 05061312422D          

 26 29  0  0  0  0            999 V2000
    0.1385    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.9951    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  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034596

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)CCC23)C(O)=O

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

> <INCHI_KEY>
DBFXNHHIIKEXPP-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03327320095121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0399883206666676

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.684356219660647

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014354769437866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048846045134521

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
92.20009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A97

> <CAS>
128533-05-1

$$$$