Mrv0541 02241204472D          

 25 27  0  0  0  0            999 V2000
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   -2.2021    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6578   -2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0445   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043486

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1C(=O)C=C2OC3=C(C(O)=C(C)C(O)=C3C(C)=O)C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

> <INCHI_KEY>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93241028171306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),6,10,12-tetraene-3,5-dione

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.389541400333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.559624399189648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.644266152190405

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044774996074257

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
88.54719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-(S)-usnate

> <JCHEM_VEBER_RULE>
0

> <NAME>
usnic acid

> <CAS>
125-46-2

> <TYPES>
Insecticide

$$$$