3243472
  -OEChem-05132413242D

 56 59  0     0  0  0  0  0  0999 V2000
   11.0473    5.8442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    6.8442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473    5.8442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    2.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    1.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -2.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    1.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    3.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    3.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    3.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726    2.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    4.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    2.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4503    3.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4503    4.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -5.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -7.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -7.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -6.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAEAAAADAzBmxYz1ocYFACpAidydgCCiAkhIqApiCE+bJiMbrLEuZuUMChkxxPI6Ae30AIOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23F3N4O3/c1-32-19-7-5-16(6-8-19)22-27-20(33-28-22)9-10-21(31)30-13-11-29(12-14-30)18-4-2-3-17(15-18)23(24,25)26/h2-8,15H,9-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVSHNSYOXKOTJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
460.17222509

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
460.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.17222509

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  26  8
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  10  8
5  24  8
9  24  8
9  26  8

$$$$