15689618
  Mrv0541 02271201592D          

 32 35  0  0  1  0            999 V2000
    5.6655    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
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 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0056107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

> <INCHI_KEY>
LVJJFMLUMNSUFN-LAUBAEHRSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89399626892037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.8494117846666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.987152363107674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.01157312406504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.299613887414006

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.7644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catechin 5-O-gallate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056107

> <GENERIC_NAME>
Catechin 5-O-gallate

$$$$