Mrv0541 05061311032D          

 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  2  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>
CHEM032685

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCCCCCC1OC1CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2

> <INCHI_KEY>
TVKDYKYMRUCXKP-UHFFFAOYSA-N

> <FORMULA>
C14H18O

> <MOLECULAR_WEIGHT>
202.2921

> <EXACT_MASS>
202.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.338450285245727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hept-6-en-1-yl)-3-(penta-2,4-diyn-1-yl)oxirane

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.8613325656666664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.68179971697488

> <JCHEM_PKA_STRONGEST_BASIC>
-4.209526518122196

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
63.604200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hept-6-en-1-yl)-3-(penta-2,4-diyn-1-yl)oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Panaquinquecol 5

> <CAS>
122122-03-6

$$$$