Puerarin
  Mrv2104 06072104202D          

 30 33  0  0  1  0            999 V2000
    2.8075    1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -3.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
 11  3  1  0  0  0  0
 13  4  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000231

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2

> <INCHI_KEY>
HKEAFJYKMMKDOR-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9140112652496148

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04829470712986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.02688319366666661

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96382450844034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.029875705606582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629201714

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
102.82030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puerarin

> <JCHEM_VEBER_RULE>
0

$$$$