Mrv1652303262014172D
22 22 0 0 0 0 999 V2000
11.6199 -15.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0324 -14.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8574 -14.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2698 -15.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8574 -16.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -13.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0324 -13.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -12.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0324 -11.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8574 -11.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -11.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7950 -11.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3825 -10.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7950 -9.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -9.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3825 -8.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5575 -8.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1451 -9.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3201 -9.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5575 -10.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8430 -10.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5575 -11.1741 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 6 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029176
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCC(=O)C1(C)C)=C/C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+
> <INCHI_KEY>
ZORDCCAUKPDLPN-ZBSJWCJSSA-N
> <FORMULA>
C20H26O2
> <MOLECULAR_WEIGHT>
298.4192
> <EXACT_MASS>
298.193280076
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
35.762863124329385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
> <ALOGPS_LOGP>
5.47
> <JCHEM_LOGP>
4.188468097333335
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.83826678218938
> <JCHEM_PKA_STRONGEST_BASIC>
-4.061166896614546
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
97.55859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB029176
> <GENERIC_NAME>
4-Oxoretinal
$$$$