Molecule FYI-1002787

A

Molecule Summary:

ID: FYI-1002787
Names:
InChIKey: TWGNBEZFQPXYLO-PXLXIMEGSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(F)c(Cl)c3

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002787 Edit

Molecule Structure InChIKey: TWGNBEZFQPXYLO-PXLXIMEGSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(F)c(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002787
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.1681    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    9.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 F   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  2  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002787-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5583    0.3302    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.1305    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.3607    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.3577    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -2.5569   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.6120   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -3.8311   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -3.9510   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -5.1152   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -6.2041   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -6.1272    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -4.9434    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -4.9019    1.3383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.0745    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    0.3661    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.7950    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.0791   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.8007   -0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    4.2033   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    4.9657   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    6.3561   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    6.9989   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    8.3350   -0.4436 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    6.2622   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    7.0472   -0.7502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    4.8705   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7219    0.9286   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -3.1297   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -5.1657   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -7.1122   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -6.9767    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0744    4.4732    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    6.9440   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.3019   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 601👍, 0💬