Mrv0541 05061305372D          

 20 21  0  0  0  0            999 V2000
    4.6972   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    1.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    2.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  3  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 15  2  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002926

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1OC1C#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-3-12-14(20-12)8-6-11(16)13-7-4-10(19-13)5-9-15(17)18-2/h4-5,7,9,12,14H,3H2,1-2H3/b9-5-

> <INCHI_KEY>
FRIBCHAVILXSND-UITAMQMPSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.001609552018465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.4846493696666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.508246585496206

> <JCHEM_PKA_STRONGEST_BASIC>
-4.024818541255091

> <JCHEM_POLAR_SURFACE_AREA>
69.04

> <JCHEM_REFRACTIVITY>
72.31119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002926

> <GENERIC_NAME>
Wyerone epoxide

$$$$