Mrv0541 05061310042D          

 12 12  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017039

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC1=NC(CC)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3

> <INCHI_KEY>
PGYVZKVDXNIABS-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73437024296628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-4-ethyl-5-methyl-1,3-oxazole

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.659342447333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7366919561877405

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
49.4051

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-4-ethyl-5-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017039

> <GENERIC_NAME>
2-Butyl-4-ethyl-5-methyloxazole

$$$$