Molecule FYI-1005710

A

Molecule Summary:

ID: FYI-1005710
Names:
InChIKey: FJOWXGYLIWJFCH-OXQOHEQNSA-N
SMILES: CCN(CC)C(=O)[C@@H]4C=C3c1cccc2c1c(cn2C(C)=O)C[C@H]3N(C)C4

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

Molecule ID: FYI-1005710 Edit

Molecule Structure InChIKey: FJOWXGYLIWJFCH-OXQOHEQNSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]4C=C3c1cccc2c1c(cn2C(C)=O)C[C@H]3N(C)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005710
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    9.6374    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0344    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2591    8.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   10.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2098    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 14 13  1  6  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 11 17  1  1  0  0  0
 18 17  2  0  0  0  0
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 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  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  4  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005710-3D
FYIcenter.com

 54 57  0     1  0  0  0  0  0999 V2000
   -3.3859   -1.5086    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.0706   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    2.2044    0.1959 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4429    0.2174   -0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -0.4524   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.3874    0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1759   -0.0977    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    2.0889   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.2177   -0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4106    1.1898   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.9343    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3606   -0.5986   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.8080   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4294   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5873   -2.2071    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.9471    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    0.0518   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201   -1.2353    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4640    3.0091    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 20  2  0  0  0  0
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 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 27  1  0  0  0  0
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 27 54  1  0  0  0  0
M  END
$$$$

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2023-11-18, 1888👍, 0💬