Molecule FYI-1014042

A

Molecule Summary:

ID: FYI-1014042
Names:
InChIKey: BIXLISSRKUKBSW-UHFFFAOYSA-N
SMILES: CC3C1NCCC1C(c2ccc(Cl)c(Cl)c2)C3c5ccc4ccccc4c5

Received at FYIcenter.com on: 2025-02-21

Molecule ID: FYI-1014042 Edit

Molecule Structure InChIKey: BIXLISSRKUKBSW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3C1NCCC1C(c2ccc(Cl)c(Cl)c2)C3c5ccc4ccccc4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1014042
FYIcenter.com

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6374    3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    7.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638    3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    8.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    2.3688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    8.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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  9 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014042-3D
FYIcenter.com

 50 54  0  0  1  0  0  0  0  0999 V2000
    1.1438    0.6457   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.0899   -0.0491 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1876    0.3254   -1.4460 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2532    1.3273   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.6402   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.7335   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.9733   -1.8939 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2226   -2.1016   -1.0576 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0653   -2.8327   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.2228   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -2.8913   -3.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -4.1871   -2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -4.9120   -3.1622 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -4.8333   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -6.4366   -1.1944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -4.1634   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.4117    0.2834 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8915   -2.1758    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -3.0031    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -3.7121    3.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.6015    2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.2606    3.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -4.1098    3.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -3.3109    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3644   -2.8034    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -2.1411    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.7156   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.5484    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    0.1660   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    0.6760    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.6291   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.1089   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    0.5555    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8366   -1.5052   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0310   -4.3457    3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6809   -3.1846    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -2.0426    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.6018    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 40  1  0  0  0  0
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 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  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 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 572👍, 0💬