146149783
  -OEChem-06142410202D

 47 49  0     1  0  0  0  0  0999 V2000
    2.8900    1.3340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    2.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    2.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3445    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  3  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHwAIAAAACCjBghQBAAMABEBqGAEwEAgQAAAIAAASAAG4AAACQBIAgCAfAAAEDgCQAAGcyACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-[5-[2,2,2-tris(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20F3N5O2/c1-2-3-8-16(23-24-16)9-7-14(26)25-10-5-4-6-12(25)15-22-21-13(27-15)11-17(18,19)20/h1,12H,3-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
KQRBWSMJUOZACP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
383.15690938

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCC2C3=NN=C(O3)CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCC2C3=NN=C(O3)CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.15690938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  8
11  21  3
4  21  8
4  23  8
9  10  8
9  21  8

$$$$
