Molecule FYI-1013452

A

Molecule Summary:

ID: FYI-1013452
Names:
InChIKey: PSZBZDASKJSJIP-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013452 Edit

Molecule Structure InChIKey: PSZBZDASKJSJIP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013452
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    2.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.6835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    8.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  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 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013452-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9341    0.1105    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.1006    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.0074    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -2.2379   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.9835   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.0384   -1.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -1.0491   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.1761   -2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -0.2782   -4.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.2384   -5.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -2.1237   -4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -2.0109   -3.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.9369   -2.6265 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    1.0076   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.1930   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    2.7473   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.9178   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    4.5012   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    3.8432   -0.7697 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    5.7981   -1.2258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    4.5067   -2.8356 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    4.5439   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    4.0279   -2.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    4.7247   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    5.8461   -4.1240 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    5.1222   -2.7600 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    3.9288   -4.4848 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.8497   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.2671    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.6378    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -2.5751   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.0505    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    0.5677   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    0.3988   -4.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018   -1.3041   -6.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -2.8738   -5.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5879    2.2863   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    5.4488   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.4445   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1611👍, 0💬