154880773
  -OEChem-06142410242D

 48 50  0     1  0  0  0  0  0999 V2000
    7.7331   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  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 18  1  0  0  0  0
  5 18  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 10  1  0  0  0  0
  8 20  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 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  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 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  3  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154880773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAsSAAAAAAAAAAAAAAAHgAIAAAADGzhgAYBAAMABABaHAEQEAgAAAAAAAAAAAEIAAACgBIAgAAHAAAEBgCQAAm8yLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
8-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_NAME>
8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4O2/c1-2-3-10-18(20-21-18)11-7-16(23)22-12-6-9-17(15(22)14-19)8-4-5-13-24-17/h1,15H,3-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
FAOPLMASGQYEIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
328.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC3(C2C#N)CCCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC3(C2C#N)CCCCO3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  10  3
8  20  3

$$$$
