Mrv0541 05061306072D          

 15 15  0  0  0  0            999 V2000
    2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  3  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026652

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1OC1CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3

> <INCHI_KEY>
CRSUKNCTBDUAQP-UHFFFAOYSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.308

> <EXACT_MASS>
204.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.285143232571656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.165320551999999

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.681799717171486

> <JCHEM_PKA_STRONGEST_BASIC>
-4.209526518089468

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
63.560100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
(6R,7S)-6,7-Epoxy-1,3-tetradecadiyne

> <CAS>
155519-48-5

$$$$