154884281
  -OEChem-06142410242D

 45 46  0     0  0  0  0  0  0999 V2000
    8.5991    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    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
    5.1350   -4.0950    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
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    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
    3.4030   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQYQAAACAjlwAaBAALABAJKGAEQEHhAAAAAAAAAAIEIAAACABIAgAAHAAAAFgCQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-morpholinosulfonylethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(4-morpholinylsulfonyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(2-morpholin-4-ylsulfonylethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-morpholin-4-ylsulfonylethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(2-morpholin-4-ylsulfonylethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-morpholinosulfonylethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N4O4S/c1-2-3-5-14(16-17-14)6-4-13(19)15-7-12-23(20,21)18-8-10-22-11-9-18/h1H,3-12H2,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KHDAVPPBAOUQTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
342.13617637

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCS(=O)(=O)N2CCOCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCS(=O)(=O)N2CCOCC2

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.13617637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
