Mrv2104 06072104342D          

 14 15  0  0  0  0            999 V2000
   -3.5714    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  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
M  END
> <DATABASE_ID>
PHUB001897

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC1OC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

> <INCHI_KEY>
HJXMNVQARNZTEE-UHFFFAOYNA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.242

> <EXACT_MASS>
190.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004161551444009477

> <JCHEM_AVERAGE_POLARIZABILITY>
21.290816001423217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3561848309999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37893362240197

> <JCHEM_PKA_STRONGEST_BASIC>
-6.930943319783303

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.782700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylphthalide

> <JCHEM_VEBER_RULE>
1

$$$$