Mrv1533004251516472D          

 26 29  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
   -0.0740   -0.8267    0.0000 C   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
   -0.5719    0.4946    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
   -0.0990    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
   -1.3246    0.8323    0.0000 O   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042238

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(=C)C(O)(C3)CCC4C2=CC(=O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
NAOFYNMJUGRAFS-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83676187219983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.18644920666666753

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.418623615778851

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7473345177481567

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8756931581680648

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
88.86179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-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 A8-catabolite

$$$$