Mrv0541 05061310142D
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
4.2868 0.8250 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
5.0013 3.7125 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
4.2868 3.3000 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
2.1434 2.0625 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
2.1434 1.2375 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
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
5.0013 1.2375 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
5 3 2 0 0 0 0
6 4 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
11 8 2 0 0 0 0
12 6 1 0 0 0 0
13 5 1 0 0 0 0
14 9 1 0 0 0 0
14 12 1 0 0 0 0
15 8 1 0 0 0 0
15 12 2 0 0 0 0
16 7 1 0 0 0 0
16 13 2 0 0 0 0
17 13 1 0 0 0 0
17 14 1 0 0 0 0
18 10 1 0 0 0 0
19 17 2 0 0 0 0
20 1 1 0 0 0 0
20 11 1 0 0 0 0
21 2 1 0 0 0 0
21 15 1 0 0 0 0
22 9 1 0 0 0 0
22 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017335
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3
> <INCHI_KEY>
JOVYBWHPTQRVNZ-UHFFFAOYSA-N
> <FORMULA>
C17H16O5
> <MOLECULAR_WEIGHT>
300.3059
> <EXACT_MASS>
300.099773622
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
30.735629077328703
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
2.369446226
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.36473170216587
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783375169505194
> <JCHEM_PKA_STRONGEST_BASIC>
-4.385788814558863
> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001
> <JCHEM_REFRACTIVITY>
80.64110000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sativanone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017335
> <GENERIC_NAME>
Sativanone
$$$$