167941512
  -OEChem-06142410252D

 38 39  0     1  0  0  0  0  0999 V2000
    2.0000    3.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  3  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167941512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoQAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAABgAAAHwAYAAAADQjBlgw/gJLIEADqGTV3VAiCgCAxAiAI2KE4ZJgIIPrA1ZGEIAhglgDIyAcYiECMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoropyridin-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoropyridin-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(3-fluoranylpyridin-2-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17FN4O/c1-3-4-7-15(19-20-15)8-10-18-14(21)11(2)13-12(16)6-5-9-17-13/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
JQEYIXWBZQCFMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
288.13863934

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(C=CC=N1)F)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=C(C=CC=N1)F)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.13863934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  3
14  17  8
17  18  8
18  20  8
19  20  8
6  14  8
6  19  8

$$$$
