Mrv0541 02231219392D          

 33 36  0  0  1  0            999 V2000
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   22.5772  -12.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8627  -17.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5921  -16.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0620  -13.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -11.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5772  -14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8627  -16.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2917  -18.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1496  -13.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4352  -16.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4352  -14.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4352  -14.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1496  -15.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7206  -16.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2917  -12.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5772  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6017  -15.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3491  -14.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2917  -13.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -12.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2917  -17.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5772  -16.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8641  -14.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8641  -14.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7206  -13.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -16.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3491  -14.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6017  -13.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7206  -12.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -14.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2917  -16.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
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  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
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 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12116

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

> <INCHI_KEY>
WMBWREPUVVBILR-WIYYLYMNSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12335156142731138

> <JCHEM_AVERAGE_POLARIZABILITY>
43.269253647488036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639647

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004845

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12116

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epigallocatechin gallate

> <SYNONYMS>
EGCG; Epigallocatechin gallate; Epigallocatechin-3-gallate

> <PRODUCTS>
Antiscar

$$$$