154879074
  -OEChem-06142410242D

 52 55  0     1  0  0  0  0  0999 V2000
    7.2101    3.3818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -2.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342   -3.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4203    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -1.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -0.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328   -1.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752   -1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -2.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -2.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480   -3.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8056   -3.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -2.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
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 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 30  3  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAEAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAYAAAADCjBngw10LfMEADqGyVzdAiCgC0xEqAJ2KE4dJiIaLLAmZGUIAholgLIyCcciICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-benzimidazolyl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN5O/c1-2-3-13-23(27-28-23)14-12-22(30)26-20(17-8-10-18(24)11-9-17)15-29-16-25-19-6-4-5-7-21(19)29/h1,4-11,16,20H,3,12-15H2,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CUOAEBZOOHGVAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
403.18083850

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(CN2C=NC3=CC=CC=C32)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(CN2C=NC3=CC=CC=C32)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.18083850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  3
16  20  8
16  21  8
17  19  8
17  23  8
19  24  8
20  25  8
21  26  8
23  27  8
24  29  8
25  28  8
26  28  8
27  29  8
6  17  8
6  18  8
7  18  8
7  19  8

$$$$
