Kievitone
  Mrv2104 06072104322D          

 26 28  0  0  1  0            999 V2000
    5.1955    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001768

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

> <INCHI_KEY>
MERHMOCEIBOOMA-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19314195638591716

> <JCHEM_AVERAGE_POLARIZABILITY>
36.031444573300135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.152659791666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.941532495121534

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664940285177038

> <JCHEM_PKA_STRONGEST_BASIC>
-4.92677189028628

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.90020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kievitone

> <JCHEM_VEBER_RULE>
0

$$$$