146152654
  -OEChem-06142410212D

 43 44  0     1  0  0  0  0  0999 V2000
    7.8100   -0.0675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.0675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -1.4335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -4.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -1.7996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9440   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    3.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -1.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2866   -2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -1.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -3.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    2.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsYAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHwAYAAAADgjBgBQBAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEcCQAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)-3-piperidyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[6-oxo-3-(trifluoromethyl)-3-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[6-oxidanylidene-3-(trifluoromethyl)piperidin-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-keto-3-(trifluoromethyl)-3-piperidyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PQWCIQBKXZOPSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
344.14601035

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2(CCC(=O)NC2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2(CCC(=O)NC2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.14601035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  3

$$$$
