146149770
  -OEChem-06142410192D

 46 47  0     0  0  0  0  0  0999 V2000
    2.8660   -5.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.4930    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 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAEAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQYAAAACBzlwAaBAALABApKGAEQEHhAAAAAABAAAIEIAAACABIggAAHAAAAFgCwAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(1,1-dioxothian-4-yl)oxyethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-[(1,1-dioxo-4-thianyl)oxy]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(1,1-dioxothian-4-yl)oxyethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(1,1-dioxothian-4-yl)oxyethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[1,1-bis(oxidanylidene)thian-4-yl]oxyethyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(1,1-diketothian-4-yl)oxyethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N3O4S/c1-2-3-7-15(17-18-15)8-4-14(19)16-9-10-22-13-5-11-23(20,21)12-6-13/h1,13H,3-12H2,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
BFBLAXISCNUNGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
341.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCOC2CCS(=O)(=O)CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCOC2CCS(=O)(=O)CC2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.14092740

> <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

$$$$
