146152624
  -OEChem-06142410212D

 50 51  0     1  0  0  0  0  0999 V2000
   10.5381    1.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349    1.7812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    0.3844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -1.3757    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1770    0.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    2.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    3.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    0.1632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7593    0.1632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0683   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3471    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717    0.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    0.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3783   -1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6347   -0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   -0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393   -3.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -3.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -3.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593   -1.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593   -2.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -2.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8793   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -1.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    1.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    2.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAAAAAAAHwAYAAAADYjBgBQDAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAABoAwAAEAAAAFgCAAAEUAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(trifluoromethyl)-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>)-1-<I>tert</I>-butyl-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25F3N4O/c1-5-6-7-16(22-23-16)8-9-21-14(25)12-10-24(15(2,3)4)11-13(12)17(18,19)20/h1,12-13H,6-11H2,2-4H3,(H,21,25)/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMXMJHLXZFRJTC-STQMWFEESA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
358.19804592

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1CC(C(C1)C(F)(F)F)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C[C@@H]([C@H](C1)C(F)(F)F)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.19804592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  15  6
9  14  5

$$$$
