Mrv0541 05061306032D
22 24 0 0 0 0 999 V2000
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
9 6 2 0 0 0 0
10 3 1 0 0 0 0
11 7 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
12 10 2 0 0 0 0
13 4 1 0 0 0 0
14 5 2 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
16 15 1 0 0 0 0
17 8 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 16 2 0 0 0 0
21 1 1 0 0 0 0
21 9 1 0 0 0 0
22 7 1 0 0 0 0
22 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008317
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3
> <INCHI_KEY>
CBEPNYOFLRIAGR-UHFFFAOYSA-N
> <FORMULA>
C16H14O6
> <MOLECULAR_WEIGHT>
302.2788
> <EXACT_MASS>
302.07903818
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
29.44923585878874
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
2.5699868483333326
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.208084436345667
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.884485665551921
> <JCHEM_PKA_STRONGEST_BASIC>
-3.864899029877656
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
78.1397
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ferreirin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008317
> <GENERIC_NAME>
Ferreirin
$$$$