167975657
  -OEChem-06142410252D

 49 51  0     0  0  0  0  0  0999 V2000
    5.6569    3.6732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    5.0700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    4.8487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -1.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769   -0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2634   -0.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3679   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9557   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7856   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7245   -4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -1.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697   -2.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3864   -1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429   -0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350   -2.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183   -3.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    3.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -1.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0890   -5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 19  2  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 29  3  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167975657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHwAYAAAACAiBlhQzsJLIAADqGSdydAiQBAIhggAVWCE4ZBiAIBJAydAEhAh4HQLISCMciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)-1-pyrazolyl]methyl]-3-pyrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-methyl-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20F3N7O/c1-4-5-7-17(25-26-17)8-6-16(29)22-15-10-13(3)28(24-15)11-27-12(2)9-14(23-27)18(19,20)21/h1,9-10H,5-8,11H2,2-3H3,(H,22,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BYBNOWROURJYCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
407.16814277

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20F3N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NN1CN2C(=CC(=N2)NC(=O)CCC3(N=N3)CCC#C)C)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NN1CN2C(=CC(=N2)NC(=O)CCC3(N=N3)CCC#C)C)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.16814277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  19  8
11  26  8
19  21  8
20  21  8
23  24  8
24  26  8
8  10  8
8  20  8
9  11  8
9  23  8

$$$$
