Mrv0541 05061310372D          

 26 29  0  0  0  0            999 V2000
    0.0376    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    3.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  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  5  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032093

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(C(O)CC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-9-7-20-8-10(9)11(21)6-12(20)18(2)5-4-13(22)19(3,17(25)26)15(18)14(20)16(23)24/h10-15,21-22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
RKDWVYHBXWADKI-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.790629833399976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.0464307486666669

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.668035986532983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9958207543384123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946257333248263

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
92.11049999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A74

> <CAS>
90806-14-7

$$$$