Mrv0541 02241220472D          

 29 30  0  0  1  0            999 V2000
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    4.5077   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -4.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -6.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6346   -7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7794   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025998

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=COC=C1)\C=C1/OC(O)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,27H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m0/s1

> <INCHI_KEY>
ANZOQWIGJHLCBC-CHVWLSOJSA-N

> <FORMULA>
C25H34O4

> <MOLECULAR_WEIGHT>
398.5351

> <EXACT_MASS>
398.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77471613834736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dien-1-ylidene]-5-hydroxy-4-methyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.329939864333333

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.806609901734063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.488520979641884

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
130.4005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dien-1-ylidene]-5-hydroxy-4-methylfuran-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Variabilin

$$$$