Molecule FYI-1006029

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A

Molecule Summary:

ID: FYI-1006029
Names:
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(Oc1ccc(C(F)(F)F)cc1)c2ccccc2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006029 Edit

Molecule Structure InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CNCCC(Oc1ccc(C(F)(F)F)cc1)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006029
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 F   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006029-3D
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
   -4.8890   -0.2326    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.7521   -0.5604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    1.3340    0.0532 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.5594   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.4020   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.2582    0.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0921    1.1338    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.2259    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.6305    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8912   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.8928    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.4627   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -3.2615   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2630    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.4234   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.2454    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.2602   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -3.9473    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    4.8307    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.5240   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.1448    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    0.1523    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.4993    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.8655    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.9177   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    2.9008   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.8564    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3792   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -1.3685    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    3.1621   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.7935   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -3.7970    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.0365   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    1.9537    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.0139    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    5.3862   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    5.1294    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    5.1274   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -1.2181   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.7624    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-12-01, 1542👍, 0💬