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
$$$$