Genistin
  Mrv2104 06072104202D          

 31 34  0  0  1  0            999 V2000
   -1.4289    2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000226

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
ZCOLJUOHXJRHDI-CMWLGVBASA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.35858453592777684

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05922629610282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.8088042963333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.973020006011637

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2729960770884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
103.82730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
genistin

> <JCHEM_VEBER_RULE>
0

$$$$