42596902
  -OEChem-05072404122D

 55 58  0     0  0  0  0  0  0999 V2000
    2.0000    3.3171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    4.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    4.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    5.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42596902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAEAAAADAjBmwwz0IcYEACpAidydgCCgAkhAqApiCE4ZJiIaLLAmZGUIAhkhwLIyAc3gAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25FN4O2/c1-16-3-4-17(2)20(15-16)27-11-13-28(14-12-27)22(29)10-9-21-25-23(26-30-21)18-5-7-19(24)8-6-18/h3-8,15H,9-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NODJZZLEUMCLBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
408.19615422

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

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

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

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.19615422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  14  8
12  16  8
14  19  8
16  18  8
18  21  8
19  21  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
3  23  8
3  7  8
6  23  8
6  24  8
7  24  8

$$$$