1684
  -OEChem-04242413242D

 45 47  0     0  0  0  0  0  0999 V2000
    4.5411    6.0311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    6.2524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.8556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    4.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    3.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    3.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -2.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -2.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -4.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -6.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -6.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHwAEAAAADAyhnxIzlpYYFACpA6dydgCCiAkkIqAhmCE2bNqMLrqEuZuGOajmxRuI6UfS0GIOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
381.13002593

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.13002593

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
19  22  8
22  24  8
5  19  8
5  7  8
6  26  8
6  9  8
7  24  8
8  23  8
8  26  8
9  23  8

$$$$