Mrv0541 02241216252D          

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   -0.6469    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7917   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029505

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)

> <INCHI_KEY>
SEEGHKWOBVVBTQ-UHFFFAOYSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.375

> <EXACT_MASS>
330.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.82683824555162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5102130486666674

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512211530006

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255542697426127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208380628558017

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A7

> <CAS>
510-75-8

$$$$