Molecule FYI-1013663

A

Molecule Summary:

ID: FYI-1013663
Names:
InChIKey: HBJCPXAQHCQTAY-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1ccccc1F)n3ncc(c2ccc(C(F)(F)F)nc2)c3N4

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013663 Edit

Molecule Structure InChIKey: HBJCPXAQHCQTAY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccccc1F)n3ncc(c2ccc(C(F)(F)F)nc2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013663
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4871    8.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3461    1.9772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2425    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    0.1036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 12  7  1  0  0  0  0
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 25 24  1  0  0  0  0
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 28 17  2  0  0  0  0
 28 14  1  0  0  0  0
 29 28  1  0  0  0  0
 29  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013663-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    1.0895    0.1040    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.0348    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.5904    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.9119   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.1876   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -2.0024   -3.0456 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2189   -1.2846   -4.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.8492   -5.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.1938   -6.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0323   -6.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.6030   -5.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.0546   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.5159   -3.4466 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -2.4079   -2.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -3.1761   -3.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -3.3414   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -2.7581   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069   -2.7541   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836   -2.6959   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700   -2.7056    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631   -2.7670    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -2.7636    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327   -2.7173    2.7648 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3051   -1.3851   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5456   -1.3398    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  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 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1280👍, 0💬