146152921
  -OEChem-06142410222D

 36 37  0     1  0  0  0  0  0999 V2000
    8.1026    3.5308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    2.0445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598   -2.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -1.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687    1.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    1.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7457    2.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    2.1185    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1276    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724    0.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -0.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -0.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -3.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294    0.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    3.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    1.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8011    3.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  3  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYAAAACCjBlhQ9gJLjAADqGTV3UAiQBAAgggAYOaE4ZBgAYJIA0cGUhAhgngCISAMciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2,2,2-trifluoro-1-(1<I>H</I>-pyrazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2,2,2-tris(fluoranyl)-1-(1H-pyrazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2,2-trifluoro-1-(1H-pyrazol-5-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14F3N5O/c1-2-3-6-12(20-21-12)7-4-10(22)18-11(13(14,15)16)9-5-8-17-19-9/h1,5,8,11H,3-4,6-7H2,(H,17,19)(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NEJYKZBWYPWPFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
313.11504457

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
313.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2=CC=NN2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2=CC=NN2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.11504457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  18  3
17  20  8
20  21  8
8  17  8
8  9  8
9  21  8

$$$$
