Mrv0541 02241210262D          

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   -1.3498   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4497    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7999    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3498   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031799

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(O)(C(O)CC4C3(CCC1O)OC2=O)C(=C)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)

> <INCHI_KEY>
JMGSTZUVIHCAAA-UHFFFAOYSA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.3891

> <EXACT_MASS>
380.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.905568106554554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.7487871936666664

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.069812424913817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.032164249007831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.041959893052673

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
88.3299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A86

> <CAS>
138703-93-2

$$$$