Mrv0541 02241211512D          

 23 22  0  0  0  0            999 V2000
   -7.5036    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    0.2062    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030400

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+

> <INCHI_KEY>
QQWDVOVXGKHITR-MORWAMEYSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.958639960559765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.611482651666666

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593229683607309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.539321336390163

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.25909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one

$$$$