Molecule FYI-1003855

A

Molecule Summary:

ID: FYI-1003855
Names:
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
SMILES: CN(C)CCCC3(c1ccc(F)cc1)OCc2cc(C#N)ccc23

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003855 Edit

Molecule Structure InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CCCC3(c1ccc(F)cc1)OCc2cc(C#N)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003855
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8835   11.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   10.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   11.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    9.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    8.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    7.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    6.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    7.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    3.6874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417    5.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  3  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003855-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
   -2.0573    5.0073   -0.1688 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.6063    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -2.2435   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -1.0534   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.2352    0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9383   -1.2115   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.3360   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.8278    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.2495   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    1.1570    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.0954    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.2038   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.0271   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.0245    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.6098   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.0026    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.2160   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.7114   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    2.9110   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    3.3037    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    3.7579   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -2.6712    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -3.1365   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.9001   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0835   -2.1657    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2729   -1.8487   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -3.2044   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.3501   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -1.4142    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1964   -1.8826    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4802   -2.8055   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -3.1188   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1968👍, 0💬