Mrv0541 02231220292D          

 44 48  0  0  1  0            999 V2000
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    9.7203  -10.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4538  -10.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1071   -9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   -9.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533   -8.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934   -7.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664   -7.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -8.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197   -8.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0240  -10.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   -7.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   -6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372   -6.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6257  -10.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908  -11.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1157  -11.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0757   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823   -7.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7232   -8.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920  -10.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2103  -11.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8149  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3078  -10.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3823  -10.1443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954   -9.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7232   -9.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760   -9.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2362  -11.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8092  -10.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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  2 15  1  0  0  0  0
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  4 19  1  0  0  0  0
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  8 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0005790

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O18/c27-8-1-5(2-9(28)14(8)31)22(38)42-25-19(36)21-20(37)26(44-25)43-24(40)7-4-11(30)16(33)18(35)13(7)12-6(23(39)41-21)3-10(29)15(32)17(12)34/h1-4,19-21,25-37H/t19-,20-,21-,25+,26-/m0/s1

> <INCHI_KEY>
VXMKYRQZQXVKGB-CWWHNZPOSA-N

> <FORMULA>
C26H20O18

> <MOLECULAR_WEIGHT>
620.4262

> <EXACT_MASS>
620.064963836

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55005627305799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.3613629793333335

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.915566997602659

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3996401939191125

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137792101363

> <JCHEM_POLAR_SURFACE_AREA>
310.65999999999997

> <JCHEM_REFRACTIVITY>
137.36309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005790

> <GENERIC_NAME>
Tannin

> <SYNONYMS>
Corilagin; Gallotannic acid; Gallotannin; Quebracho; Tannin; Tannin (tannic acid)

$$$$