Structure #1
  Mrv0541 02241212082D          

 32 35  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 19  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-CTNGQTDRSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.257429360084075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.379710899

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896944163374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.032279820119552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387089123

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ent-catechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0137693

> <GENERIC_NAME>
(-)-Catechin 3-gallate

$$$$