51360523
  -OEChem-05082406552D

 66 70  0     1  0  0  0  0  0999 V2000
    3.5749   -0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -6.4322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739   -6.7982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739   -5.0662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    5.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -1.4322    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9758    0.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    4.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    3.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -0.9983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3524   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    6.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    6.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -1.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -2.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -3.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    2.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -4.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0297    4.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    5.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -6.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089   -4.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089   -5.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    6.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    7.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    5.9012    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  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  7 17  2  0  0  0  0
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  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
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 19 50  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
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 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
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 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 60  1  0  0  0  0
 33 38  2  0  0  0  0
 34 37  1  0  0  0  0
 34 61  1  0  0  0  0
 36 37  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 39  1  0  0  0  0
 38 64  1  0  0  0  0
 39 40  2  0  0  0  0
 39 65  1  0  0  0  0
 40 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
972

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAAAB9AAAHwQIQAAADCzl3ha+hJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9TuXOSjkxhHYqYeYkcIOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-methyl-1,1-dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-methyl-1,1-bis(oxidanylidene)-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[1-(2-furfuryl)triazol-4-yl]methyl]-1,1-diketo-3-methyl-2-[4-[2-(trifluoromethyl)phenyl]benzyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26F3N5O4S/c1-19-26(36)33(16-22-17-34(32-31-22)18-23-5-4-13-39-23)12-14-40(37,38)35(19)15-20-8-10-21(11-9-20)24-6-2-3-7-25(24)27(28,29)30/h2-11,13,17,19H,12,14-16,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQDQDKPWWIESSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
573.16575999

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26F3N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
573.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(F)(F)F)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(F)(F)F)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
573.16575999

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  13  8
11  25  8
12  13  8
12  22  8
14  19  3
21  23  8
21  24  8
22  25  8
23  27  8
24  28  8
26  27  8
26  28  8
29  31  8
29  32  8
31  34  8
32  36  8
33  38  8
34  37  8
36  37  8
38  39  8
39  40  8
8  33  8
8  40  8

$$$$