Mrv0541 02241207462D          

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   -0.0633   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
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 11 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028975

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CC(O)C4C3(CC(O)C1O)OC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

> <INCHI_KEY>
FKMJLJSSQHSAEF-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42293711018487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.9325396276666666

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.385141993887036

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110556987157025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877965610374737

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.9674

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12,13-trihydroxy-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 A50

> <CAS>
68062-25-9

$$$$