Mrv0541 02241208022D          

 22 24  0  0  0  0            999 V2000
   -2.1445   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 21  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002640

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C(OC)=C(C=C1)C1COC2=CC(O)=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3

> <INCHI_KEY>
NUNFZNIXYWTZMW-UHFFFAOYSA-N

> <FORMULA>
C17H18O5

> <MOLECULAR_WEIGHT>
302.3218

> <EXACT_MASS>
302.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.735353635999903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8763353459999994

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.932811730625065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249227754479632

> <JCHEM_PKA_STRONGEST_BASIC>
-4.408625702418465

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
81.8866

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002640

> <GENERIC_NAME>
(±)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan

$$$$