132393053
  -OEChem-06142410192D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3130    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 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 20  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132393053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAABgAAAHwAYAAAACAjBlhQ9wJLIEADqGTV3VAiCgCAxEiAI2CE4dJgIYPLAkZGUIAhglADIyAcciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-(difluoromethyl)-3-pyridyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[6-(difluoromethyl)-3-pyridinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[6-(difluoromethyl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-(difluoromethyl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[bis(fluoranyl)methyl]pyridin-3-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-(difluoromethyl)-3-pyridyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14F2N4O/c1-2-3-7-14(19-20-14)8-6-12(21)18-10-4-5-11(13(15)16)17-9-10/h1,4-5,9,13H,3,6-8H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UEROJXHERBLWKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
292.11356741

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CN=C(C=C2)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CN=C(C=C2)C(F)F

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.11356741

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
18  19  8
7  17  8
7  19  8

$$$$
