Mrv0541 05061311222D          

 19 18  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033059

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)\C=C\C=C\C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+

> <INCHI_KEY>
ADJNQGJVAJRCCO-KDFHGORWSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38670804042753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.8572605633333326

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.795659909149027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.184620230098904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759783557382154

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol

> <CAS>
143966-10-3

$$$$