154884284
  -OEChem-06142410242D

 43 45  0     1  0  0  0  0  0999 V2000
    7.7331   -3.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -3.0267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -4.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -4.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.2220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379   -0.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489   -2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0880    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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  5 19  2  0  0  0  0
 10  6  1  6  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAEAAAASAAAAAkAAAAAAAAAEgBgAAAHgQYAAAADCjF2ASzAYLAAArOGiFSEHjDAYAgCBBIiJkIBIgIIBIgkQGEAAhglgCoCAMciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(4<I>S</I>,6<I>S</I>)-6-methyl-7,7-dioxo-5,6-dihydro-4<I>H</I>-thieno[2,3-b]thiopyran-4-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(4S,6S)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4S,6S)-7,7-diketo-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O3S2/c1-3-4-7-16(18-19-16)8-5-14(20)17-13-10-11(2)24(21,22)15-12(13)6-9-23-15/h1,6,9,11,13H,4-5,7-8,10H2,2H3,(H,17,20)/t11-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BKGQGLMTOJMPMR-AAEUAGOBSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
365.08678382

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C2=C(S1(=O)=O)SC=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.08678382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  13  8
12  20  8
2  13  8
2  21  8
20  21  8
10  6  6
9  16  5

$$$$
