42608819
  -OEChem-04252409162D

 58 61  0     0  0  0  0  0  0999 V2000
    2.5218   -4.9768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -6.3428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -6.7089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -2.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    6.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    5.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    6.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    4.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    4.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    3.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    2.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    3.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    1.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -0.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    7.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133    4.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    5.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    6.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    7.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    6.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -4.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -4.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -5.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -6.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  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 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42608819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAEAAAADAjBmxQz0IcYEACpAidydgCCgAkhAqApiCE4ZJiIaLLAmZGUIAhkhwLIyAc3gEAOQAACQAACAACAAASAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25F3N4O2/c1-16-6-7-17(2)20(14-16)30-10-12-31(13-11-30)22(32)9-8-21-28-23(29-33-21)18-4-3-5-19(15-18)24(25,26)27/h3-7,14-15H,8-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MZIVXDQLDBSDCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
458.19296054

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.19296054

> <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>
14  16  8
14  18  8
16  21  8
18  20  8
20  23  8
21  23  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  24  8
5  9  8
8  24  8
8  26  8
9  26  8

$$$$