Mrv0541 02241218352D          

 22 24  0  0  0  0            999 V2000
    2.5012    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3575    0.0185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3573    0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 22  2  0  0  0  0
 22  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  6 18  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03823

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <INCHI_KEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.2675

> <EXACT_MASS>
306.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022327035310336613

> <JCHEM_AVERAGE_POLARIZABILITY>
29.137041688986052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4915416936666661

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294998430960741

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.9806

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03823

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01331

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Epigallocatechin

> <SYNONYMS>
(-)-epi-gallocatechin; (-)-epigallocatechin; (-)-epigallocatechol; (−)-epigallocatechin; 3,3',4',5,5',7-flavanhexol; Antiscurvy factor C2; EGC; Epi-gallocatechin; Galloepicatechin; L-epigallocatechin

$$$$