Mrv1652309272007282D          

 21 23  0  0  0  0            999 V2000
10001.0796 9998.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2236 9997.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.792310000.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.798410002.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.227610001.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.223710000.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5091 9999.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5091 9998.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2236 9998.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.510810001.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.796310001.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.081810001.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.081810000.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7962 9999.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.510810000.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651410000.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9369 9999.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9369 9998.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6514 9998.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3659 9998.9889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3659 9999.8140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  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 10  1  0  0  0  0
 11  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 20  1  1  1  0  0  0
 21 13  1  6  0  0  0
 17  6  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002571

> <DATABASE_NAME>
foodb

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

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8872798853884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002571

> <GENERIC_NAME>
Catechin

$$$$