Mrv0541 02251208092D          

 22 22  0  0  0  0            999 V2000
   13.8866  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1241  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -13.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5991  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0742  -10.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1886  -13.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -13.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -11.6930    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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040994

> <DATABASE_NAME>
chemdb

> <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/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+

> <INCHI_KEY>
NCIHLRCJOBKKAL-ZBSJWCJSSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36165962436036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
3.6249403916666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.49116072083822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8341088363314394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.38089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Hydroxyretinal

$$$$