167992379
  -OEChem-06142410252D

 53 55  0     1  0  0  0  0  0999 V2000
    3.6180   -0.7366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.9578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    2.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273    0.3501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7876    0.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    1.3921    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9612   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   -0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2316   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8744   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395   -0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1885   -1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    2.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    0.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1216    0.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    1.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671   -1.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161   -1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    2.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    2.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3768   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    2.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    2.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2729   -2.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  3  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167992379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHwAIAAAADCjhnhYDgJMIBADqGwVwVAiQBAAhgAAQWCE4RBgCIBJAwNAHhAhkTgHYSAO8iACKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-4-pyrazolyl]-4-morpholinyl]-1-propanone

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24F3N5O2/c1-4-5-7-18(24-25-18)8-6-16(28)26-9-10-29-11-15(26)17-13(2)23-27(14(17)3)12-19(20,21)22/h1,15H,5-12H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLZBKGSZVACBFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
411.18820951

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1CC(F)(F)F)C)C2COCCN2C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1CC(F)(F)F)C)C2COCCN2C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.18820951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  22  8
11  14  3
14  21  8
14  22  8
9  10  8
9  21  8

$$$$
