Mrv0541 05061310452D          

 20 21  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  3  0  0  0  0
 10  7  3  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032277

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(=O)C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3

> <INCHI_KEY>
ZDTPCVGIYZHVNO-UHFFFAOYSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.3548

> <EXACT_MASS>
274.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90142477848782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.389378568999998

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.281147558650833

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.513197008432208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9244565552168376

> <JCHEM_POLAR_SURFACE_AREA>
42.13

> <JCHEM_REFRACTIVITY>
78.55890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Panaquinquecol 4

> <CAS>
145427-82-3

$$$$