Mrv0541 02241215522D          

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   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031429

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC=CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)

> <INCHI_KEY>
WKDIZCSRKTURDM-UHFFFAOYSA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.3756

> <EXACT_MASS>
314.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17510108195944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
2.87

> <JCHEM_LOGP>
2.585116655666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357564107095694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.145345117447542

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
83.52589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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 A120

> <CAS>
59102-35-1

$$$$