
  Mrv0541 02231219052D          

 21 21  0  0  0  0            999 V2000
    7.7837  -15.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005  -16.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175  -15.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9319  -14.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175  -14.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005  -17.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9319  -16.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3608  -16.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7897  -16.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2187  -16.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9332  -16.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6476  -16.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3608  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2187  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621  -16.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB002049

> <DATABASE_NAME>
M2MDB

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
NCYCYZXNIZJOKI-OVSJKPMPSA-N

> <FORMULA>
C20H28O

> <MOLECULAR_WEIGHT>
284.4357

> <EXACT_MASS>
284.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.702074250203296

> <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-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
4.855751458666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061304726121949

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
96.8654

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retinaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
