Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  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
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033388

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1=NC(CC)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3

> <INCHI_KEY>
SSLICXPSYONSAZ-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.70516488586003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.156249324333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.775987751281593

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.6137

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Ethyl-2-heptyl-5-methylthiazole

> <CAS>
87262-51-9

$$$$