Molecule FYI-1002786

A

Molecule Summary:

ID: FYI-1002786
Names:
InChIKey: VIOYROXYYRTRJD-RCCKNPSSSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(F)cc3

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

Molecule ID: FYI-1002786 Edit

Molecule Structure InChIKey: VIOYROXYYRTRJD-RCCKNPSSSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002786
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2924    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
    1.2125    2.1000    0.0000 C   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
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   11.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863   10.4203    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  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002786-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5632    0.3299    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.1290    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.3589    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.3533    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.5496   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -2.6015   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -3.8247   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -3.9363   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -5.1085   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -6.2100   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -6.1385    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -4.9502    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -4.9162    1.3023 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.0681    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    0.3735    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.7961    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    2.0829   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    2.8010   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    4.2048   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    4.8903   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    6.2850   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    7.0010   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    8.3393   -0.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    6.3484   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    4.9525    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.5349   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.9226    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.9349   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -3.1075   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -5.1541   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -7.1240   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -6.9992    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.3955    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    4.3364   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    6.8112   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    6.9253    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    4.4509    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  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 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  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 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 643👍, 0💬