Mrv1572004161622392D          

 25 24  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15 12  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
 20  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002420

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CO)=C(\[H])C#CC#C\C([H])=C(/[H])\C(\[H])=C(/[H])CCC(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+

> <INCHI_KEY>
UPXPHJXYZGEBCW-JHTNEVNSSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.754446948062764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.437551883333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.61881750820916

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56561405595313

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2159292219093132

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.536

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthotoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3083

> <NAME>
Oenanthotoxin

> <CAS>
20311-78-8

> <SYNONYMS>
2,8,10-Heptadecatriene-4,6-diyne-1,14-diol; Enanthotoxin

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

$$$$