Mrv0541 02271201302D          

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    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7915   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041601

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1

> <INCHI_KEY>
VIKIIYUHWNDRNI-LVEHSUOCSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20812785651205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2438843219999989

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.784875016671304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2656445776540726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377061

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
100.97199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Equol 4'-O-glucuronide

$$$$