Mrv0541 05061305362D          

 22 21  0  0  0  0            999 V2000
    4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002888

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4-,11-10+,13-12+

> <INCHI_KEY>
PGHCYQUSYHWJAI-YSQYCKBNSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.349

> <EXACT_MASS>
300.136159128

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.287206602180774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E,12Z)-1-(acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.9133027029999994

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.70259806037763

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
89.99239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,12Z)-1-(acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002888

> <GENERIC_NAME>
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne

$$$$