Mrv2104 12212308512D          

 16 17  0  0  1  0            999 V2000
   15.1782  -12.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8460  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4324  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5130  -12.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2575  -13.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9469  -14.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2978  -12.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9105  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6250  -12.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6250  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9105  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0539  -12.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0539  -14.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7684  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  6  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002145

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3/t9-/m1/s1

> <INCHI_KEY>
GCIFEQYZDROELP-SECBINFHSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011365140729943835

> <JCHEM_AVERAGE_POLARIZABILITY>
22.783358296179046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(4-hydroxy-3-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>
9.943931319237853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889146538856179

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
57.79000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$