Mrv1652309171723232D
21 23 0 0 0 0 999 V2000
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 2 2 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
10 7 2 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
15 7 1 0 0 0 0
15 11 2 0 0 0 0
16 6 1 0 0 0 0
16 12 2 0 0 0 0
17 10 1 0 0 0 0
18 12 1 0 0 0 0
19 13 2 0 0 0 0
20 1 1 0 0 0 0
20 16 1 0 0 0 0
21 14 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012022
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
> <INCHI_KEY>
OUMMPAFEQHTYIZ-UHFFFAOYSA-N
> <FORMULA>
C16H12O5
> <MOLECULAR_WEIGHT>
284.2635
> <EXACT_MASS>
284.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
28.877858246940267
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
2.202583189666666
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.201340904712877
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.505062139526472
> <JCHEM_PKA_STRONGEST_BASIC>
-4.771655119483572
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
77.39620000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
geraldone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012022
> <GENERIC_NAME>
Geraldone
$$$$