146149765
  -OEChem-06142410192D

 41 43  0     1  0  0  0  0  0999 V2000
    2.8090    0.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8777   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    0.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3479   -0.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3968    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8777   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3777   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    1.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -1.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -0.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  1  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAWAAAAAAAAHgQIAAAADwjFwASBAAMAAApaHAEQEHhAAAAAABAAAAEIAAAAgBIggAAEAAAABgCgAAkciACJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,6aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,6aR)-5-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,6<I>a</I><I>R</I>)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,2-dioxo-3,4,6,6<I>a</I>-tetrahydro-1<I>H</I>-thieno[3,4-c]pyrrole-3<I>a</I>-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(3aR,6aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,6aR)-5-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-2,2-bis(oxidanylidene)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,6aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,2-diketo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O3S/c1-2-3-5-15(17-18-15)6-4-13(20)19-7-12-8-23(21,22)11-14(12,9-16)10-19/h1,12H,3-8,10-11H2/t12-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUASILONLXKTLF-TZMCWYRMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
334.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3CS(=O)(=O)CC3(C2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C2)C#N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.10996162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  24  5
9  15  6

$$$$
