Mrv1652306222023522D          

 25 28  0  0  0  0            999 V2000
    0.1513    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  1  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  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  6  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  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005241

> <DATABASE_NAME>
CDB

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)CCC23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
CZEMYYICWZPENF-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21664720268062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.4267068476666673

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784908538755822

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1110265656957665

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048835073802236

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
90.53059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005241

> <GENERIC_NAME>
Gibberellin A53

$$$$