146152950
  -OEChem-06142410222D

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    6.3092   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1069    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7744    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -2.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 27  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 19 38  1  0  0  0  0
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 20 40  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
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 25 43  1  0  0  0  0
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 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHwAYAAAADAzhmg4/xpLIBADqGjV3VAiSDAAxogAY2CEvbJgOJrLE8duHvCjm3BHY6AecyACAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-fluoro-2-[(1-methyl-4-pyrazolyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[5-fluoranyl-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20FN5O2/c1-3-4-8-19(23-24-19)9-7-18(26)22-16-10-15(20)5-6-17(16)27-13-14-11-21-25(2)12-14/h1,5-6,10-12H,4,7-9,13H2,2H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KJBXILGENHHPRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
369.16010306

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)COC2=C(C=C(C=C2)F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)COC2=C(C=C(C=C2)F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.16010306

> <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
16  18  8
17  20  8
18  22  8
20  24  8
21  25  8
21  26  8
22  24  8
7  25  8
7  8  8
8  26  8

$$$$
