Mrv0541 05061308172D
26 29 0 0 0 0 999 V2000
-1.5269 -3.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 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 -3.7125 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
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
10 3 1 0 0 0 0
10 5 2 0 0 0 0
11 5 1 0 0 0 0
11 6 2 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
15 6 1 0 0 0 0
16 8 2 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 13 1 0 0 0 0
18 17 1 0 0 0 0
19 10 1 0 0 0 0
19 15 2 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 4 1 0 0 0 0
21 12 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 18 2 0 0 0 0
25 9 1 0 0 0 0
25 16 1 0 0 0 0
26 19 1 0 0 0 0
26 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013827
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
> <INCHI_KEY>
LWZACZCRAUQSLH-UHFFFAOYSA-N
> <FORMULA>
C20H16O6
> <MOLECULAR_WEIGHT>
352.3374
> <EXACT_MASS>
352.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
36.371464643151775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
3.9774957916666667
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.888480785852547
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606502172009067
> <JCHEM_PKA_STRONGEST_BASIC>
-4.822135418042659
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
96.07629999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
semilicoisoflavone B
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013827
> <GENERIC_NAME>
Semilicoisoflavone B
$$$$