Molecule FYI-1004529

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A

Molecule Summary:

ID: FYI-1004529
Names:
InChIKey: ZDDIJYXDUBFLID-BJMVGYQFSA-N
SMILES: Cc2nc(=Cc1cc(F)c(O)c(F)c1)c(=O)n2C

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004529 Edit

Molecule Structure InChIKey: ZDDIJYXDUBFLID-BJMVGYQFSA-N

Molecule Structure SMILES String: Cc2nc(=Cc1cc(F)c(O)c(F)c1)c(=O)n2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004529
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.6702    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   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
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  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  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004529-3D
FYIcenter.com

 28 29  0     0  0  0  0  0  0999 V2000
   -3.3429    2.3079    0.5679 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -2.3877   -0.1037 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.2277    1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.1303    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -0.1343    0.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    0.2191   -1.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.1319   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.0559   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.1025    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    0.2360   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.1394   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.3363    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.0758   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.1018   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.2898   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.1991    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.1925   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.0420    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.4094   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -1.2275    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -0.4587    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.5278    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    0.8822    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.2337   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -0.8750   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -2.0072   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.2642   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -1.0643    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2044👍, 0💬