Mrv0541 05061307282D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    5.9664    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
    3.1895    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
    4.6184    1.8414    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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    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
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    5.5539    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
    7.4763    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 12  3  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>
CHEM028072

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC\C=C\C(O)C#C\C=C\C(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10-11,13-14,16-19H,2-3,5-9H2,1H3/b13-11+,14-10+

> <INCHI_KEY>
LCHMNLCUPRABCV-CKNIOMRDSA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14383458108554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.428461358666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.453029913059687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269812458138706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2048229974857056

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.3809

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Crithmumdiol

$$$$