Mrv1652302041919222D          

 22 22  0  0  1  0            999 V2000
   14.7477  -16.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7477  -17.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4621  -17.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1766  -17.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1766  -16.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4621  -15.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0332  -17.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454  -15.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8788  -15.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021  -15.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6123  -16.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3090  -15.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126  -16.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7126  -15.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4145  -16.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1154  -15.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8168  -16.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5179  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2193  -16.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021  -17.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3089  -14.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1154  -14.9545    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
 18 19  2  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023994

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1

> <INCHI_KEY>
QPRQNCDEPWLQRO-ZCEAMUHZSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5911536566155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
3.4690329316666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893213750655364

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.53489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Apo-15-zeaxanthinal

> <CAS>
60046-53-9

$$$$