Mrv2104 03162314412D          

 16 17  0  0  0  0            999 V2000
    1.0623    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002778

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(CC2CCC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H14O4/c1-15-11-4-2-8(7-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3

> <INCHI_KEY>
CEZQHDADSGTTOP-UHFFFAOYNA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012675826896383885

> <JCHEM_AVERAGE_POLARIZABILITY>
22.764857071361234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
1.7612161106666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896472846444798

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887834863212679

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
57.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$