146153054
  -OEChem-06142410232D

 42 43  0     0  0  0  0  0  0999 V2000
    2.6420   -0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    2.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    2.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    0.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3593    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2048    0.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330    0.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    1.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9148    2.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632    0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4080    0.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456   -0.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    1.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    0.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYAAAADQjBnhQDgJLjAADqGwVwUAiQBAAmAAAQOaGoRFgAYBIAxNEUhQhgHgCISQMcAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-isopropyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-propan-2-yl-5-(trifluoromethyl)-1<I>H</I>-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-isopropyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18F3N5O/c1-4-5-6-14(22-23-14)7-8-19-13(24)11-10(9(2)3)12(21-20-11)15(16,17)18/h1,9H,5-8H2,2-3H3,(H,19,24)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WCIJAFAMHSTZMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
341.14634470

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
341.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(NN=C1C(=O)NCCC2(N=N2)CCC#C)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(NN=C1C(=O)NCCC2(N=N2)CCC#C)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.14634470

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  17  8
16  19  8
8  19  8
8  9  8
9  17  8

$$$$
