Mrv2104 06072104222D          

 25 27  0  0  1  0            999 V2000
    4.4896   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -1.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7423    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000373

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17873136684808688

> <JCHEM_AVERAGE_POLARIZABILITY>
35.073102711338265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.563675049666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.17360291503213

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690620154617847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.960717116113241

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
95.53260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophoraflavanone B

> <JCHEM_VEBER_RULE>
0

$$$$