167801814
  -OEChem-06142410242D

 45 46  0     1  0  0  0  0  0999 V2000
    6.0010    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  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 20  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  3  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167801814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAYAAAADQjBgAQBAAPAAABaHAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyanomethyl)-3-piperidyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[1-(cyanomethyl)-3-piperidinyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[1-(cyanomethyl)piperidin-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyanomethyl)piperidin-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[1-(cyanomethyl)piperidin-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyanomethyl)-3-piperidyl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N5O/c1-2-3-7-16(19-20-16)8-6-15(22)18-12-14-5-4-10-21(13-14)11-9-17/h1,14H,3-8,10-13H2,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OHBLUBUCQIIFMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
301.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
301.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCCN(C2)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCCN(C2)CC#N

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7  12  3

$$$$
