Molecule FYI-1002785

A

Molecule Summary:

ID: FYI-1002785
Names:
InChIKey: YJZYHQSPBZPDLR-CJLVFECKSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3cccc(Cl)c3C

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

Molecule ID: FYI-1002785 Edit

Molecule Structure InChIKey: YJZYHQSPBZPDLR-CJLVFECKSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3cccc(Cl)c3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002785
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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.2000    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    6.5835    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
   11.7550    7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    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 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  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
 19 18  2  0  0  0  0
 20 18  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
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002785-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.5435    0.3204    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.1449    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.3747    0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.3701    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -2.5687   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.6247   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -3.8374   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -3.9421   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -5.1095   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -6.2100   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -6.1436    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -4.9608    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -4.9295    1.3027 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -0.0856    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.3579    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    0.7816    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    2.0646    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    2.8044   -0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    4.2150   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    4.8282   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    6.2098   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    7.0062   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    6.4263   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    7.5098   -0.3442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    5.0274   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    4.3891   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.5411    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.9297    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.9108   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -3.1111   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -5.1530   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -7.1190   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -7.0034    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    2.4001    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    4.2183   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    6.6536   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    8.0846   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    5.1071    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    3.7442    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    3.7925   -0.9707 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 25  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  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1724👍, 0💬