Molecule FYI-1005961

A

Molecule Summary:

ID: FYI-1005961
Names:
InChIKey: MABBHWZQTIPYGS-UHFFFAOYSA-N
SMILES: Cc1ccccc1CNC(=O)C4CCN(C(=O)c3cc2ccsc2[nH]3)CC4

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005961 Edit

Molecule Structure InChIKey: MABBHWZQTIPYGS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1CNC(=O)C4CCN(C(=O)c3cc2ccsc2[nH]3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005961
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.4871    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  2  0  0  0  0
 25 24  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 26  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005961-3D
FYIcenter.com

 50 53  0     0  0  0  0  0  0999 V2000
   -4.6309    2.8372    1.5879 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -2.9547   -0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -2.7288   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -1.7840   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.1831    0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.3245    0.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795   -2.1884    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.3505    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.8402    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -3.0605   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -0.6328   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.1630    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.7304   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.4289   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -0.9664   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    0.2630   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    1.4360   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    1.4640    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.4598   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    1.4053   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    2.5503   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.8343    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    3.4315    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.7248   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    1.0281   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    2.1539    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    3.0991    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -2.3735    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -3.5209    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -4.2837    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0350    1.9061   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.5539   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.3509   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.4456    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1265    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
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  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
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 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
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 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
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 24 27  1  0  0  0  0
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 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 223👍, 0💬