Molecule FYI-1013333

A

Molecule Summary:

ID: FYI-1013333
Names:
InChIKey: KZGUCZLFFMKZBV-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(C(F)(F)F)c3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013333 Edit

Molecule Structure InChIKey: KZGUCZLFFMKZBV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013333
FYIcenter.com

 24 26  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
   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 N   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  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013333-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    7.3523   -1.0659   -0.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -2.2550    1.1180 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -2.2896   -1.0561 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    2.4046   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.3755   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    0.4265    1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.2477    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.4560    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    0.7577    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4858    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -0.2432   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.1988    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.1827   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950   -0.8203   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.4990   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.7587    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.5686    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3572   -1.3726   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.3198   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3755   -1.3435    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    1.8081   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.9930   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.0568   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -1.4574    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0101   -0.1831   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.1407    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2783   -0.8418   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.7358    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525   -0.7411    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.5921    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1836   -1.8333   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149   -1.7810    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    2.6834   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    1.2069   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    3.0786   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

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2024-12-18, 732👍, 0💬