Mrv0541 02241207592D          

 30 33  0  0  0  0            999 V2000
   -0.3428   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    2.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3441    2.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0586    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    2.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2007    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    4.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    3.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0586    3.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM033201

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14?,16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
KKJXSJGKUZBVIH-RGHIGTIISA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06607274954926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.11315534233333369

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200439810094016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.491803271591621

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722577

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
101.84

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydrodaidzin

$$$$