146152620
  -OEChem-06142410212D

 45 46  0     0  0  0  0  0  0999 V2000
    2.8660   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAYAAAACBzhgAYDAAPABABKGAEQEAoAAAAAAAAAAIBIAAACAAIAwAQHAAACFgCQAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(1-methyl-4-piperidyl)oxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[(1-methyl-4-piperidinyl)oxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(1-methyl-4-piperidyl)oxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N4O2/c1-3-4-7-15(17-18-15)8-9-16-14(20)12-21-13-5-10-19(2)11-6-13/h1,13H,4-12H2,2H3,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RLYYWELQDBZTQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
292.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)OCC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)OCC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$
