Cyclokievitone
  Mrv2104 06072104322D          

 26 29  0  0  1  0            999 V2000
    5.9776    0.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2400    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001713

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3

> <INCHI_KEY>
AWLFGFDTGPLHKG-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.029672868517381653

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14127817195387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6282815159999995

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284557325888828

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.667837305047259

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6328361189457175

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
96.06990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclokievitone

> <JCHEM_VEBER_RULE>
0

$$$$