167804890
  -OEChem-06142410242D

 45 47  0     1  0  0  0  0  0999 V2000
   14.2986    0.8065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6523    1.3446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6550    0.0000 C   0  0  3  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
   11.1972   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -0.3503    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
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134    0.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167804890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgBgAAAHwAYAAAADQjBgxQBEAfMEABqGAMwNAgQgAsAAKAVQIE4AACACBIAyAAEAAAAHgKAAAEciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-[bis(fluoranyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20F2N6O/c1-2-3-7-16(22-23-16)8-6-13(25)19-9-11-4-5-12-20-21-15(14(17)18)24(12)10-11/h1,11,14H,3-10H2,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CRSVOLFBDPABCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
350.16666561

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20F2N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCC3=NN=C(N3C2)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCC3=NN=C(N3C2)C(F)F

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.16666561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  14  3
4  16  8
4  20  8
8  16  8
8  9  8
9  20  8

$$$$
