146152884
  -OEChem-06142410212D

 51 53  0     1  0  0  0  0  0999 V2000
    6.9440   -3.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -3.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -2.7822    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3100   -1.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -2.2822    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6760   -3.7822    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9440   -2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -4.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712   -4.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -2.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -1.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115   -4.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085   -4.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -4.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -4.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869   -2.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851   -2.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  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
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 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  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 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  3  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAEAAAAAAAAAAsWAAAAAAAAACwAAAAHgAYCAAADKjhgAYBAAPABgBKGAEQEAgAAAAAAAAAAIEIAAACUBIAgAAXQAADFgCQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(hydroxymethyl)-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[4-(hydroxymethyl)-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[4-(hydroxymethyl)-1,3,6,7,9,9<I>a</I>-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(hydroxymethyl)-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[4-(hydroxymethyl)-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methylol-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O4/c1-2-3-5-17(19-20-17)6-4-15(23)18-11-16(12-22)13-25-10-14-9-24-8-7-21(14)16/h1,14,22H,3-13H2,(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AJUJEHWNVIYPDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
350.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2(COCC3N2CCOC3)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2(COCC3N2CCOC3)CO

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  16  3
9  13  3

$$$$
