146152937
  -OEChem-06142410222D

 46 48  0     0  0  0  0  0  0999 V2000
   12.9292    5.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  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 36  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  3  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABwAAAHwAYAAAACAzBlgw9hpLIFADqGTV3VAiCiCAxIiAI2KE+bJgMZnLEsZuWOCjm1hnI6Ae8yACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(4-fluorophenoxy)-2-pyridyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[4-(4-fluorophenoxy)pyridin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(4-fluorophenoxy)pyridin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[4-(4-fluoranylphenoxy)pyridin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(4-fluorophenoxy)-2-pyridyl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN4O2/c1-2-3-10-20(24-25-20)11-8-19(26)23-14-16-13-18(9-12-22-16)27-17-6-4-15(21)5-7-17/h1,4-7,9,12-13H,3,8,10-11,14H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZLNBAUQBGOTOSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
366.14920402

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NC=CC(=C2)OC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NC=CC(=C2)OC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.14920402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  17  8
17  19  8
19  20  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  16  8
7  21  8

$$$$
