Mrv0541 05061312242D
26 27 0 0 0 0 999 V2000
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 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 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
1.4289 -1.6500 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
0.0000 0.0000 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
2.1434 -3.7125 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
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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 -5.3625 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 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
13 7 2 0 0 0 0
13 9 1 0 0 0 0
13 10 1 0 0 0 0
14 8 2 0 0 0 0
14 11 1 0 0 0 0
14 12 1 0 0 0 0
15 9 2 0 0 0 0
16 10 2 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
23 1 1 0 0 0 0
23 15 1 0 0 0 0
24 2 1 0 0 0 0
24 16 1 0 0 0 0
25 3 1 0 0 0 0
25 17 1 0 0 0 0
26 4 1 0 0 0 0
26 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021005
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+
> <INCHI_KEY>
KQTQOJWCKLPTGL-AATRIKPKSA-N
> <FORMULA>
C20H20O6
> <MOLECULAR_WEIGHT>
356.3692
> <EXACT_MASS>
356.125988372
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
38.45475953346062
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
> <ALOGPS_LOGP>
2.98
> <JCHEM_LOGP>
1.1707303206666673
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.333204370536502
> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002
> <JCHEM_REFRACTIVITY>
107.05599999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021005
> <GENERIC_NAME>
Kinobeon A
$$$$