Mrv0541 02241209542D          

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   -0.1882   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2148    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8911   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025248

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3OC3C(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(21)22)17(2,16(23)25-19)14-11(24-14)13(19)20/h8-14,20H,1,3-6H2,2H3,(H,21,22)

> <INCHI_KEY>
GKOVHAGMHIIKFS-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7310215332663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.8840310636666668

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.929288723687744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10388629740487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.70520961151274

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
82.9837

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A94

> <CAS>
188895-37-6

$$$$