Liquiritin
  Mrv2104 06072104222D          

 30 33  0  0  1  0            999 V2000
   13.6663    8.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    7.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619    8.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5712    9.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3765    9.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3902    8.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    5.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    7.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3588    7.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9089    8.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3027    9.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9634    7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    9.0703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5346    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8220    9.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4281    8.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6777    7.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    5.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341    8.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    7.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    8.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    5.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341    7.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    8.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8951    8.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
 10  3  1  1  0  0  0
  3 20  1  0  0  0  0
 11  4  1  6  0  0  0
 13  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 19  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  1  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000385

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
DEMKZLAVQYISIA-UZQFATADSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13737021677149866

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96869803154022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.22060527866666677

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200045189705941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7979583436037885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
101.45330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
liquiritin

> <JCHEM_VEBER_RULE>
0

$$$$