Molecule FYI-1007769

A

Molecule Summary:

ID: FYI-1007769
Names:
InChIKey: BHBZAPPYQOTANT-UHFFFAOYSA-N
SMILES: C=C(C)C(=O)NCC(C)OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

Received at FYIcenter.com on: 2024-03-15

Molecule ID: FYI-1007769 Edit

Molecule Structure InChIKey: BHBZAPPYQOTANT-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C(=O)NCC(C)OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1007769
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4871   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007769-3D
FYIcenter.com

 50 51  0  0  1  0  0  0  0  0999 V2000
    8.1759   -0.8024   -4.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -0.1333   -3.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    1.0961   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898   -0.6836   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   -1.7197   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    0.0431   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9475   -0.3511    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -0.6253    1.4330 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9957   -1.8156    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -0.9233    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699    0.1533    3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752    1.3221    3.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454   -0.2475    4.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324   -0.4916    4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6091   -1.7782    4.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9658   -2.0926    4.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778   -1.1159    4.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4267    0.1684    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549    0.4994    4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516    1.7809    3.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    2.6572    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    2.2138    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7494    0.6190    1.0045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7548    3.0817    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8654    4.4239    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1551    4.9106    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    4.0381    3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5346    4.7217    4.4538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -0.4743   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.6970   -4.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.3423   -4.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    1.9617   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    0.9560   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    0.9162   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2199    0.2474    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1842   -1.9326    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1256   -1.1278    5.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663    0.5421    5.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171   -2.5581    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3086   -3.0973    5.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372   -1.3468    4.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1687    0.9164    3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6709    2.0308    3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2733    2.7084    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4807    5.0907    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    5.9696    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
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 25 49  1  0  0  0  0
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 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

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2024-03-23, 164👍, 0💬