Molecule FYI-1005413

A

Molecule Summary:

ID: FYI-1005413
Names:
InChIKey: QQGCKECYJFQKSU-AMFBXLIHSA-N
SMILES: CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]2N=C(C(=O)O)[C@@H](C)CS2

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005413 Edit

Molecule Structure InChIKey: QQGCKECYJFQKSU-AMFBXLIHSA-N

Molecule Structure SMILES String: CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]2N=C(C(=O)O)[C@@H](C)CS2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005413
FYIcenter.com

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.9209    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    0.5244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    4.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    5.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    6.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    4.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    4.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    6.8994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    7.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    8.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    6.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  2  0  0  0  0
 23 10  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005413-3D
FYIcenter.com

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.2373    2.7292   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    1.4796   -3.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    1.2121   -2.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1270    2.1533   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.8313   -2.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -0.1343   -2.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.5531   -3.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    0.1101   -4.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -1.9380   -3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -2.9938   -3.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -3.1817   -4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -4.2904   -4.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -4.9326   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -4.1932   -2.5943 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.3019   -0.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3669    0.9965    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.0267    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802   -0.1484    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -1.1158    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    0.9509    1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0932    1.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4384   -0.9209    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -1.1629   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0256   -2.5411   -5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3  6  1  0  0  0  0
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  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15  3  1  0  0  0  0
 15 35  1  1  0  0  0
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 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1215👍, 0💬