146149771
  -OEChem-06142410192D

 38 39  0     1  0  0  0  0  0999 V2000
   11.5424   -0.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535   -0.9902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    0.2699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934   -1.6322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.6811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7333   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1926   -0.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455   -2.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1808   -1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779    1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  3  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYBAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwQYAAAACCjB0hQvgRLIEAjuGBF3VAiA8KBxCDhAUI0oRAgAIBJgwQAEAAgAFgDgQAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[2-(trifluoromethyl)thiazol-5-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[2-(trifluoromethyl)-5-thiazolyl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[2-(trifluoromethyl)thiazol-5-yl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15F3N4OS/c1-3-4-6-13(20-21-13)7-5-11(22)19-9(2)10-8-18-12(23-10)14(15,16)17/h1,8-9H,4-7H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ANRPNZCNKYUNRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
344.09186677

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15F3N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
344.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CN=C(S1)C(F)(F)F)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CN=C(S1)C(F)(F)F)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.09186677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  17  8
1  21  8
16  18  3
17  20  8
9  20  8
9  21  8

$$$$
