Mrv1533004251516472D          

 25 28  0  0  0  0            999 V2000
    3.3178   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042235

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(CCC3C2=CC(=O)C1O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
ZHUFJGRQVHLFRM-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91062084915927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.345748971666668

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.506627287236085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.831511945901727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803141273741981

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
87.33369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gibberellin A34-catabolite

$$$$