146149742
  -OEChem-06142410192D

 40 41  0     1  0  0  0  0  0999 V2000
   10.3312    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  2  0  0  0  0
  8  5  1  1  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  6  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  3  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIYAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAHwAYAAAADSjBgBQBAALAAADKGCFSEAgAAAAgAAAICIEIAAgAABIAgQAEAAAAlgCIAAMciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(1R,6R)-6-(trifluoromethyl)-1-cyclohex-3-enyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(1<I>R</I>,6<I>R</I>)-6-(trifluoromethyl)cyclohex-3-en-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18F3N3O/c1-2-3-9-14(20-21-14)10-8-13(22)19-12-7-5-4-6-11(12)15(16,17)18/h1,4-5,11-12H,3,6-10H2,(H,19,22)/t11-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVXDVHSPIGVNMN-VXGBXAGGSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
313.14019669

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
313.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CC=CCC2C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N[C@@H]2CC=CC[C@H]2C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.14019669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8  5  5
9  16  6

$$$$
