Mrv0541 02241217112D
25 25 0 0 0 0 999 V2000
-3.4854 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -1.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 -0.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 24 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011945
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-
> <INCHI_KEY>
AUMXJZBVBBGETK-JAFZKPNWSA-N
> <FORMULA>
C23H32O2
> <MOLECULAR_WEIGHT>
340.499
> <EXACT_MASS>
340.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
42.403926054009176
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
6.02
> <JCHEM_LOGP>
6.745339439333334
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
110.90689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.50e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011945
> <GENERIC_NAME>
Plastoquinone 3
$$$$