Mrv0541 02241208482D          

 26 30  0  0  0  0            999 V2000
    1.3891    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  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
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028999

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1C2C3(CC=CC2(C(O)=O)C(=O)O3)C2CCC3(O)CC12CC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h2,4,10-12,25H,1,3,5-8H2,(H,20,21)(H,22,23)

> <INCHI_KEY>
OCSSJFLGODGXOU-UHFFFAOYSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.3579

> <EXACT_MASS>
360.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.718832470255975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9,11-dicarboxylic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.46160202966666664

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.265952859062375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.564479960567481

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049400592964217

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
86.92519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9,11-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A59

> <CAS>
78333-20-7

$$$$