Molecule FYI-1013664

A

Molecule Summary:

ID: FYI-1013664
Names:
InChIKey: ZLZIZJLPFJFLRR-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1ccc[nH]c1=O)n3ncc(C(=O)Nc2ccccc2F)c3N4

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

Molecule ID: FYI-1013664 Edit

Molecule Structure InChIKey: ZLZIZJLPFJFLRR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccc[nH]c1=O)n3ncc(C(=O)Nc2ccccc2F)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013664
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.5325    9.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    9.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    7.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823    6.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947    7.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947    8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823    9.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3823   10.6892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    7.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    6.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    7.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    5.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    5.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    6.3663    0.0000 C   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  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
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  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  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  0  0  0  0
 27 12  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013664-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.0776    0.1082   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.2208   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.9936   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -0.4720    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.5982    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -2.3793    2.7355 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1689   -3.8475    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -4.8044    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -6.2030    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -6.5689    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -5.6192    1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -4.2653    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -3.4606    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -1.7930    3.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.2693    4.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016   -1.3907    4.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.3205    3.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.8659    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880    1.7120    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    0.9325    3.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    2.0272    3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    3.2845    3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    4.3187    3.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7885    4.1109    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1328    2.8671    4.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1873    1.8418    4.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    0.6477    4.7319 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.6122    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.0250    1.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.7710   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -1.9783    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.2372    3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8635   -1.5630    4.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    0.1087    4.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    3.5078    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    5.2874    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150    4.9179    3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1326    2.6908    4.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    1.0016    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  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  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
$$$$

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