146152918
  -OEChem-06142410222D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3100   -0.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -1.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -1.8059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3100   -1.8059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7242   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727   -1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -3.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -2.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -2.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -3.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555   -0.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787   -0.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787   -4.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555   -4.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -1.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342   -0.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -2.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342   -3.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  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 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  3  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEABgwAAAAAAAAAAAAAAAAAAAAAAAHgAYAAAADijBgAQDAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEciACPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(dimethylamino)spiro[3.3]heptan-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-(dimethylamino)-1-spiro[3.3]heptanyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-(dimethylamino)spiro[3.3]heptan-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(dimethylamino)spiro[3.3]heptan-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3-(dimethylamino)spiro[3.3]heptan-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(dimethylamino)spiro[3.3]heptan-1-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O/c1-4-5-10-17(19-20-17)11-7-15(22)18-13-12-14(21(2)3)16(13)8-6-9-16/h1,13-14H,5-12H2,2-3H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUOOVWNZSRBWEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
302.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1CC(C12CCC2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1CC(C12CCC2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  2  3
8  3  3

$$$$
