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>
BMDB0109600

> <DATABASE_NAME>
bmdb

> <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

> <BMDB_ID>
BMDB0109600

> <GENERIC_NAME>
4-Oxoretinal

$$$$