Molecule FYI-1007053

A

Molecule Summary:

ID: FYI-1007053
Names:
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
SMILES: CCN(CC)C(=O)[C@@H]2C=C1c3cccc4[nH]cc(C[C@H]1N(C)C2)c34

Received at FYIcenter.com on: 2024-01-26

Molecule ID: FYI-1007053 Edit

Molecule Structure InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]2C=C1c3cccc4[nH]cc(C[C@H]1N(C)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007053
FYIcenter.com

 24 27  0  0  1  0  0  0  0  0999 V2000
    9.5047    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    6.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    8.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    6.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    7.0473    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  1  0  0  0
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 14 13  2  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 11  1  0  0  0  0
 23 22  2  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007053-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
    2.4802    1.6091    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.2418    0.4751 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1983   -0.2437    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.4702   -0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.3851    0.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6067    0.0201   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -2.1699    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.2866   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6814   -1.4473    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.2547    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    0.8415   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    0.1264   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.4819   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    0.7466   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -2.9739   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    0.6842    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.4628    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.2203   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    2.1182   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    2.8404   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    1.3378    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.6392   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    0.8463    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -0.2378   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6467    1.5190    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8777   -1.0876   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
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  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
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  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
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  6 11  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 11 18  1  0  0  0  0
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 14 19  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1549👍, 0💬