Molecule FYI-1007055

A

Molecule Summary:

ID: FYI-1007055
Names:
InChIKey: VNBCWELNGTZAQG-UHFFFAOYSA-O
SMILES: Cc1cc(NC(=O)OC(C)(C)C)ccc1c3cnc(NC2CC2)c4[nH]cc[n+]34

Received at FYIcenter.com on: 2024-01-27

Molecule ID: FYI-1007055 Edit

Molecule Structure InChIKey: VNBCWELNGTZAQG-UHFFFAOYSA-O

Molecule Structure SMILES String: Cc1cc(NC(=O)OC(C)(C)C)ccc1c3cnc(NC2CC2)c4[nH]cc[n+]34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007055
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6590    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3158    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
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 26 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 28 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007055-3D
FYIcenter.com

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.5000    0.0041   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.0561   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.1956   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.3701    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    2.6559   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    3.8327   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    3.9208   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    4.9329   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    6.2156    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    6.4692   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    7.3071    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2178   -1.2279    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.5630    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.9122    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1430   -5.1093   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -6.3075   -0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -6.3282   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -6.3062   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -7.5357   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2092   -3.7123   -0.6300 N   0  3  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 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
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 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
$$$$

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2024-02-11, 219👍, 0💬