146152983
  -OEChem-06142410232D

 47 49  0     1  0  0  0  0  0999 V2000
    3.7320    4.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.4820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1728   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7742   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  3  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHwAYAAAADCjBmBQxAIPAAADKGiFSEAiCAAAgAAAIiIGIBIgIYDKAlTGUIAhglgCIiAcciICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-3-[2-(trifluoromethyl)phenyl]-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

> <PUBCHEM_IUPAC_NAME>
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F3N4O2/c1-2-3-9-18(24-25-18)10-8-15(27)26-12-11-23-17(28)16(26)13-6-4-5-7-14(13)19(20,21)22/h1,4-7,16H,3,8-12H2,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SKMPAPZTJRCHRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
392.14601035

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCNC(=O)C2C3=CC=CC=C3C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCNC(=O)C2C3=CC=CC=C3C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.14601035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  18  3
18  21  8
18  22  8
21  23  8
22  25  8
23  26  8
25  26  8

$$$$
