Mrv0541 02241221192D          

 26 29  0  0  1  0            999 V2000
    5.9623  -12.3321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9696  -13.1552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2555  -11.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6854  -11.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780  -12.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487  -13.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7368  -13.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487  -12.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2592  -11.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854  -11.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3842  -11.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345  -13.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5150  -13.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332  -14.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345  -11.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570  -11.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660  -10.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778  -11.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194  -13.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135  -14.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602  -14.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194  -12.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985  -14.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272  -14.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519  -12.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202  -13.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  6  0  0  0
 12 21  1  1  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  1  0  0  0
 10 17  1  0  0  0  0
 19 22  1  0  0  0  0
  3 25  1  1  0  0  0
  6 26  1  1  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023862

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1

> <INCHI_KEY>
UJFQJDAESQJXTG-UFUZVNNQSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.206830175437794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.586006612666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.895128856042078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216844489832517

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.00249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin A12

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A116

$$$$