Mrv0541 05061311472D          

 20 19  0  0  0  0            999 V2000
   -0.1127    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    8.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    7.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    7.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    8.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    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
  9  8  3  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  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
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033580

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+

> <INCHI_KEY>
SYNBBWLEYQBFQT-NTCAYCPXSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.006848297830985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.668517597333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.203173097995133

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.697888962559341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5928741024607893

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
84.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoyne K

> <CAS>
141947-42-4

$$$$