Molecule FYI-1013748

A

Molecule Summary:

ID: FYI-1013748
Names:
InChIKey: LMKKGEAKBGFIMK-UHFFFAOYSA-N
SMILES: O=C(Cn3cnc2onc(c1ccc(Cl)cc1)c2c3=O)N4CCCCCC4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013748 Edit

Molecule Structure InChIKey: LMKKGEAKBGFIMK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Cn3cnc2onc(c1ccc(Cl)cc1)c2c3=O)N4CCCCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013748
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.6427    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    9.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    8.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    7.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1469    6.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    3.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4310    5.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    2.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1087    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392    6.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   10.6793    0.0000 Cl  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
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  7  6  1  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
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 19 18  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 26 25  1  0  0  0  0
 26  7  2  0  0  0  0
 27  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013748-3D
FYIcenter.com

 46 49  0     0  0  0  0  0  0999 V2000
   -5.2281   -4.4131   -0.1786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.9097    1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    3.1769    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -0.4532   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.1442    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    1.6290   -0.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    3.6249    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    2.0746    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -2.6088    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -2.4741   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -1.7267    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.0989   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.2360    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.0658   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.7204    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.1168   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.7514   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    1.4331   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    3.0099   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    2.7897    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.0400    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.2788    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0677   -3.3934    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -1.9718   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
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  7 19  2  0  0  0  0
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  8 21  2  0  0  0  0
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  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1185👍, 0💬