Mrv0541 05061312062D
24 25 0 0 0 0 999 V2000
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
1.4289 -1.6500 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 -3.7125 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -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
0.0000 -1.6500 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
-1.4289 0.0000 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
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 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
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
11 7 2 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
13 9 1 0 0 0 0
14 8 2 0 0 0 0
14 11 1 0 0 0 0
15 7 1 0 0 0 0
15 13 2 0 0 0 0
16 10 1 0 0 0 0
17 12 2 0 0 0 0
17 14 1 0 0 0 0
18 12 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
20 16 2 0 0 0 0
20 18 1 0 0 0 0
21 15 1 0 0 0 0
22 18 2 0 0 0 0
23 19 2 0 0 0 0
24 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020576
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1=C(O)C=C(C)C(=C1)C1=C(C)C(=O)C(O)=C(C(C)C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-9(2)13-8-14(11(5)7-15(13)21)17-12(6)18(22)20(24)16(10(3)4)19(17)23/h7-10,21,24H,1-6H3
> <INCHI_KEY>
LCYBFRVRIDYNSS-UHFFFAOYSA-N
> <FORMULA>
C20H24O4
> <MOLECULAR_WEIGHT>
328.4022
> <EXACT_MASS>
328.167459256
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.5745148178273
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-5-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-6-methyl-3-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
5.151097883666667
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.496280388226607
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.391889615736744
> <JCHEM_PKA_STRONGEST_BASIC>
-4.025315444589425
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
96.52499999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-isopropyl-6-methylcyclohexa-2,5-diene-1,4-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020576
> <GENERIC_NAME>
4,4'-Dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,6-biphenyldione
$$$$