167960183
  -OEChem-06142410252D

 40 41  0     0  0  0  0  0  0999 V2000
    5.3671   -3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -3.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -2.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -2.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -4.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2710    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 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  3  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167960183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAEABIAAAAAAAAAAAAAAAAAAAAAAAAHgQYAAAADIilwAKDAALABApKGAEQEHhAAAAAABAAAAEAAAACABIggAAFAAAAFACQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(methylsulfonylmethyl)oxetan-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-(methylsulfonylmethyl)-3-oxetanyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-(methylsulfonylmethyl)oxetan-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(methylsulfonylmethyl)oxetan-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3-(methylsulfonylmethyl)oxetan-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(mesylmethyl)oxetan-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N3O4S/c1-3-4-6-13(15-16-13)7-5-11(17)14-12(8-20-9-12)10-21(2,18)19/h1H,4-10H2,2H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IVUMMXJZCFJXRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
313.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
313.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)CC1(COC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)CC1(COC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$
