Mrv0541 05061310492D          

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   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB018555

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

> <INCHI_KEY>
OQHQALGVQDTJDN-XNTDXEJSSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.423

> <EXACT_MASS>
368.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.676478105220255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.648100849333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0782471427066302

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
106.23689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018555

> <GENERIC_NAME>
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen

$$$$