146152942
  -OEChem-06142410222D

 46 48  0     0  0  0  0  0  0999 V2000
    6.8671   -4.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157   -0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAGCAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAADIiBmAgzAILAAADKGiFSEAgCAAAgAAAIiAEAAIgIIDKAkRGEIAAglACIiAcciMCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-fluoro-3-methyl-phenyl)methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[(4-fluoro-3-methylphenyl)methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[(4-fluoro-3-methylphenyl)methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-fluoro-3-methylphenyl)methyl]cyclopropyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-fluoro-3-methyl-benzyl)cyclopropyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22FN3O/c1-3-4-8-19(22-23-19)9-7-17(24)21-18(10-11-18)13-15-5-6-16(20)14(2)12-15/h1,5-6,12H,4,7-11,13H2,2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QFSQNNMIPAJGBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
327.17469050

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)CC2(CC2)NC(=O)CCC3(N=N3)CCC#C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)CC2(CC2)NC(=O)CCC3(N=N3)CCC#C)F

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.17469050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
10  16  8
15  18  8
16  19  8
18  21  8
19  21  8

$$$$
