167984490
  -OEChem-06142410252D

 52 53  0     1  0  0  0  0  0999 V2000
    9.4651    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  3  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167984490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAYAAAADSjBgAQDAAPAAABKGAEQEAgAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAEciACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methyl-1-(piperidine-1-carbonyl)propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-methyl-1-oxo-1-(1-piperidinyl)butan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(3-methyl-1-oxidanylidene-1-piperidin-1-yl-butan-2-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methyl-1-(piperidine-1-carbonyl)propyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N4O2/c1-4-5-10-18(20-21-18)11-9-15(23)19-16(14(2)3)17(24)22-12-7-6-8-13-22/h1,14,16H,5-13H2,2-3H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OYOUBARNNZNMQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
332.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCCCC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N1CCCCC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8  15  3

$$$$
