Mrv0541 02251208172D          

 21 21  0  0  0  0            999 V2000
    7.6096  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844  -10.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483  -15.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854  -14.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715  -14.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2595  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860  -16.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477  -13.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -16.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103  -13.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233  -14.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735  -15.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7342  -10.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227  -13.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233  -15.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -15.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854  -15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5591  -10.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029118

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C

> <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/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
XWCYDHJOKKGVHC-OVSJKPMPSA-N

> <FORMULA>
C20H28O

> <MOLECULAR_WEIGHT>
284.4357

> <EXACT_MASS>
284.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02006678531005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
4.332171516333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
99.04

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin A 2

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,4-Didehydroretinol

> <CAS>
79-80-1

$$$$