Mrv1652306222023522D          

 27 30  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
    3.9866   -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
    5.1602    0.6306    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
    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
    3.5510    2.1750    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
    3.6803    1.3602    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
    2.7808    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    2.6944    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
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 17  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005245

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(CCCC2(C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)

> <INCHI_KEY>
AUKMHZZVLPQAOX-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00279972969073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.6183994466666656

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2114758317214935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6706151981585506

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048980003250794

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.24779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005245

> <GENERIC_NAME>
Gibberellin A17

$$$$