Mrv2104 03092312382D          

 21 23  0  0  1  0            999 V2000
    9.5086  -10.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921  -11.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880  -11.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -11.9773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2291  -11.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5043  -12.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9413  -12.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757  -12.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455  -10.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757  -10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635  -11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455   -9.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635  -11.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3742   -9.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577  -11.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3699  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757  -13.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535   -8.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513  -10.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -9.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  1  0  0  0
  8  3  2  0  0  0  0
  5  9  1  1  0  0  0
 10  2  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 17  2  0  0  0  0
 16  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
  6  3  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002207

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-ZFWWWQNUSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.271

> <EXACT_MASS>
290.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005168006882256504

> <JCHEM_AVERAGE_POLARIZABILITY>
28.106775622849472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62402269729718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2897193322428566

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.9997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-epicatechin

> <JCHEM_VEBER_RULE>
0

$$$$