146152648
  -OEChem-06142410212D

 38 39  0     0  0  0  0  0  0999 V2000
    7.0562    2.0789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025    3.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    2.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    3.7699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    3.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    1.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    0.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    1.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    4.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    4.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    4.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -4.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  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 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 23  3  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152648

> <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>
AAADccBzoYBAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwQYAAAACAjB1hQDgRLIEAjuGQVwVAiA8KBFCDgAGJU4REAAABpgwAAEAYhAFgDgAUEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(2,2,2-trifluoroethyl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-methyl-2-(2,2,2-trifluoroethyl)-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-methyl-2-[2,2,2-tris(fluoranyl)ethyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(2,2,2-trifluoroethyl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15F3N4OS/c1-3-4-5-13(20-21-13)6-7-18-12(22)11-9(2)19-10(23-11)8-14(15,16)17/h1H,4-8H2,2H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RFBOVLUSGVVPQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
344.09186677

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15F3N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
344.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)CC(F)(F)F)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)CC(F)(F)F)C(=O)NCCC2(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>
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>
1  16  8
1  19  8
16  18  8
9  18  8
9  19  8

$$$$
