146152888
  -OEChem-06142410212D

 46 48  0     0  0  0  0  0  0999 V2000
    2.0000    2.4588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    5.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    6.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    5.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    4.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    6.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    5.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
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  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  2  0  0  0  0
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 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
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 14 34  1  0  0  0  0
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 15 36  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHwAYAAAACAjBkAw10IbIEADqGCVTdAiSAAsxgoAdyAGIZIiIaDLA2fGUIAholALIyAcciACAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-3-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-fluoro-3-[[1-oxo-2-(1,2,4-triazol-1-yl)ethyl]amino]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-fluoro-3-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-3-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-3-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18FN7O2/c1-2-3-7-18(24-25-18)8-6-16(27)22-13-4-5-14(19)15(9-13)23-17(28)10-26-12-20-11-21-26/h1,4-5,9,11-12H,3,6-8,10H2,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MHUWENGZKXXXCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
383.15060100

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18FN7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)F)NC(=O)CN3C=NC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)F)NC(=O)CN3C=NC=N3

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.15060100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  27  8
10  28  8
18  19  8
18  21  8
19  20  8
20  22  8
21  23  8
22  23  8
8  27  8
8  9  8
9  28  8

$$$$
