Mrv1652307282022152D          

 26 28  0  0  0  0            999 V2000
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -2.8385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  2  0  0  0  0
 25  5  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006208

> <DATABASE_NAME>
CDB

> <SMILES>
CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

> <INCHI_KEY>
IXSZQYVWNJNRAL-UHFFFAOYSA-N

> <FORMULA>
C21H23F2NO2

> <MOLECULAR_WEIGHT>
359.4096

> <EXACT_MASS>
359.169685395

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.245766617193084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.622305768666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7358441144302292

> <JCHEM_POLAR_SURFACE_AREA>
30.82

> <JCHEM_REFRACTIVITY>
97.9303

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoxazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006208

> <GENERIC_NAME>
Etoxazole

$$$$