146152641
  -OEChem-06142410212D

 43 44  0     0  0  0  0  0  0999 V2000
    2.0000   -4.4720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.8380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.1060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAAAAAAAHwAYAAAADRzhgBYBAALABABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAEFgCAAAGY3ALOAAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethoxy)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(trifluoromethoxy)-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(trifluoromethyloxy)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethoxy)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20F3N3O2/c1-2-3-8-14(20-21-14)9-10-19-13(22)11-4-6-12(7-5-11)23-15(16,17)18/h1,11-12H,3-10H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VHZBSUROFVEPFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
331.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC(CC2)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC(CC2)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.15076138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
