Mrv1652309042000372D
20 22 0 0 0 0 999 V2000
1.7854 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 1.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -0.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3568 -0.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3581 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.4025 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
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 6 0 0 0
18 19 1 0 0 0 0
18 3 1 6 0 0 0
M END
> <DATABASE_ID>
CDB005191
> <DATABASE_NAME>
CDB
> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1
> <INCHI_KEY>
RSYUFYQTACJFML-UKRRQHHQSA-N
> <FORMULA>
C15H14O5
> <MOLECULAR_WEIGHT>
274.2687
> <EXACT_MASS>
274.084123558
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
27.512347734652174
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
2.098672337
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.732353999322413
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.149760394668172
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2843440587393635
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
72.01880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
epiafzelechin
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005191
> <GENERIC_NAME>
(-)-Epiafzelechin
$$$$