Mrv1533007131517142D          

 27 30  0  0  1  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    2.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 12  1  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  1  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  6  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  6  0  0  0
 20  9  1  0  0  0  0
 20 10  1  6  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  6  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
CHEM042232

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1

> <INCHI_KEY>
ZCTUNYRXJKLWPY-LLCOKINKSA-M

> <FORMULA>
C20H27O3

> <MOLECULAR_WEIGHT>
315.434

> <EXACT_MASS>
315.196568309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.939461049499634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.4273903603333338

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017706011044307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61719932603328

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041050560068249

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
98.91419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin A12 aldehyde(1-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
gibberellin A12-aldehyde

$$$$