Mrv1533004251516462D          

 25 28  0  0  0  0            999 V2000
    3.9836    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0414    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 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>
CHEM042234

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

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

> <INCHI_KEY>
CFYSKMXAQIWPNE-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04389222981591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9016076673333342

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.523645391727124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.851095940970988

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8756654406398049

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
87.52359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-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 A29-catabolite

$$$$