Molecule FYI-1002461

A

Molecule Summary:

ID: FYI-1002461
Names:
InChIKey: HXIYHNFNCGXLAU-UHFFFAOYSA-N
SMILES: CN5CCC(Oc4ccc(F)c(c3nc2c(=O)c1ccccc1c(=O)c2o3)c4Cl)C5

Received at FYIcenter.com on: 2023-03-30

Molecule ID: FYI-1002461 Edit

Molecule Structure InChIKey: HXIYHNFNCGXLAU-UHFFFAOYSA-N

Molecule Structure SMILES String: CN5CCC(Oc4ccc(F)c(c3nc2c(=O)c1ccccc1c(=O)c2o3)c4Cl)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002461
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.5224    7.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    8.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   10.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   11.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   10.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   11.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   10.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   10.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    8.4041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    6.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    6.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    8.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    9.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  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
 26 15  1  0  0  0  0
 27 26  2  0  0  0  0
 28 12  2  0  0  0  0
 28  7  1  0  0  0  0
 29 28  1  0  0  0  0
 30  5  1  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002461-3D
FYIcenter.com

 46 50  0  0  1  0  0  0  0  0999 V2000
   -2.1529    1.6539   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    1.5038   -2.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.6930   -4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.4145   -3.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.4148   -2.0284 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1025    1.3414   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.1318   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.1551   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -0.3222   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.7918   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    0.5557   -2.6343 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.1065   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809    3.2150   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    4.4177   -1.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    4.9869   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952    6.2929   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    7.1343   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598    6.5653   -3.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2160    7.8055   -3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981    8.0840   -4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430    7.1295   -5.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001    5.8947   -5.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120    5.6087   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407    4.2822   -4.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392    3.4541   -5.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472    4.1009   -3.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    2.9728   -3.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    2.2629   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.8425   -1.5922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.8443   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.2101   -3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    2.2308   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1399    1.2265   -5.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -0.2505   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.1914   -3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.5507   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -0.5848   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.0440   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -1.3156   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863    8.5670   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8012    9.0483   -4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5838    7.3506   -5.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542    5.1573   -5.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.5065   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -0.0534   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
$$$$

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2023-04-05, 2718👍, 0💬