Mrv2104 06072104323D          

 24 27  0  0  0  0            999 V2000
    5.5025   -1.4479   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    0.3873    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.8992   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    1.1531   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    1.1177   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    1.6771   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.9570    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.1447    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    1.3583   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -1.1720    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.3308    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    1.1800   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -0.0019    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2245   -0.0048   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.0489    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    0.0285    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552   -1.2037    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.7437   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    0.2587    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -0.3923    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6116   -0.0181   -0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -2.3750    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.5088    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.5235   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  1  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001764

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C[C@@H](CO1)C1=C(O)C=C(O)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/s2

> <INCHI_KEY>
LBQIJVLKGVZRIW-UGPWUYPHNA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.376

> <EXACT_MASS>
324.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003251746922156493

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92095516975137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.092301279333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.859613955113344

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.516526753486659

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58598679058369

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
93.35359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glabridin

> <JCHEM_VEBER_RULE>
0

$$$$