146149769
  -OEChem-06142410192D

 43 45  0     1  0  0  0  0  0999 V2000
   11.6051   -0.6887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    2.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6588    1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151   -1.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6588   -0.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6051    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540    1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    1.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708    1.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600   -1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6495   -0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6495    0.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -0.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 15  1  0  0  0  0
 12 26  1  6  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  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
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  3  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYBAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAWAAAAAAAAHwQIAAAADgjFwBSBAAMAAApKGAEQEHhAAAAAABAAAAEIAAAAABIggAAEAAAABgCgAAEciACLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3aR,6aR)-1,1-dioxo-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aR,6aR)-1,1-dioxo-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyl-3-diazirinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>a</I><I>R</I>,6<I>a</I><I>R</I>)-1,1-dioxo-3<I>a</I>-(trifluoromethyl)-3,4,6,6<I>a</I>-tetrahydro-2<I>H</I>-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(3aR,6aR)-1,1-dioxo-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3aR,6aR)-1,1-bis(oxidanylidene)-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aR,6aR)-1,1-diketo-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18F3N3O3S/c1-2-3-5-14(19-20-14)6-4-12(22)21-9-11-13(10-21,15(16,17)18)7-8-25(11,23)24/h1,11H,3-10H2/t11-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVLDZSNKRWVUDH-AAEUAGOBSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
377.10209710

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3C(C2)(CCS3(=O)=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2C[C@H]3[C@@](C2)(CCS3(=O)=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.10209710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  17  6
12  26  6

$$$$
