Mrv0541 05061306302D          

 20 20  0  0  0  0            999 V2000
   -1.8748    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    9.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    7.6202    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009862

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3

> <INCHI_KEY>
RUOLKIITSCGKJQ-UHFFFAOYSA-N

> <FORMULA>
C16H27NO2S

> <MOLECULAR_WEIGHT>
297.456

> <EXACT_MASS>
297.176249803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76378946671822

> <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 decanoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.670801535333333

> <ALOGPS_LOGS>
-4.98

> <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>
83.30869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009862

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

$$$$