Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
    1.7344    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017058

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC1=NC(C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3

> <INCHI_KEY>
SXSHCHONEDOQKB-UHFFFAOYSA-N

> <FORMULA>
C12H21NO

> <MOLECULAR_WEIGHT>
195.3012

> <EXACT_MASS>
195.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.198281600426604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-4,5-dimethyl-1,3-oxazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.2925125953333323

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8045320723340372

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
58.581199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-4,5-dimethyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017058

> <GENERIC_NAME>
4,5-Dimethyl-2-heptyloxazole

$$$$