166409297
  -OEChem-06142410242D

 55 58  0     0  0  0  0  0  0999 V2000
    2.9654   -5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -3.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    1.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -4.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -4.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -7.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -7.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    5.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -6.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -5.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -5.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -6.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -7.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -7.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -7.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -7.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -5.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    3.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    5.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -2.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -3.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    1.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    4.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    4.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -0.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -2.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    7.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 29 30  3  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166409297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAeIAAAAwAAAAAAAAAAABAAAAHgAYAAAADIjBmAQxwIPAAADKGiVSUAiCAAAhAgAIiIGIZIiIYDLAkbGUIAholyLIyCcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.4]nonan-3-yl]phenyl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,4-diketo-1,3-diazaspiro[4.4]nonan-3-yl)benzyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N5O3/c1-2-3-12-22(25-26-22)13-9-18(28)23-15-16-7-6-8-17(14-16)27-19(29)21(24-20(27)30)10-4-5-11-21/h1,6-8,14H,3-5,9-13,15H2,(H,23,28)(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XKQSDRWQQWNAOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
407.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC(=CC=C2)N3C(=O)C4(CCCC4)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC(=CC=C2)N3C(=O)C4(CCCC4)NC3=O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

> <PUBCHEM_BONDANNOTATIONS>
16  20  8
16  21  8
20  23  8
21  26  8
23  27  8
26  27  8

$$$$
