Mrv0541 05061306302D          

 18 18  0  0  0  0            999 V2000
   -1.5778    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009866

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

> <INCHI_KEY>
OGJATLSJIMPQBD-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2S

> <MOLECULAR_WEIGHT>
269.403

> <EXACT_MASS>
269.144949675

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.444467853856526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.7816642053333327

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781796996

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
74.10669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009866

> <GENERIC_NAME>
2-(4-Methyl-5-thiazolyl)ethyl octanoate

$$$$