Molecule FYI-1012378

A

Molecule Summary:

ID: FYI-1012378
Names:
InChIKey: MCVFKGHKDGYDHZ-YADHBBJMSA-N
SMILES: COc1ccccc1c4ccc(C(=O)N2[C@H](C(=O)O)CC[C@@H]2c3ccccc3Cl)cc4

Received at FYIcenter.com on: 2024-09-01

Molecule ID: FYI-1012378 Edit

Molecule Structure InChIKey: MCVFKGHKDGYDHZ-YADHBBJMSA-N

Molecule Structure SMILES String: COc1ccccc1c4ccc(C(=O)N2[C@H](C(=O)O)CC[C@@H]2c3ccccc3Cl)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012378
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4072    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3613    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012378-3D
FYIcenter.com

 53 56  0     1  0  0  0  0  0999 V2000
   -0.3385    2.3855    2.3541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -0.4175   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.8643   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.9901   -1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    1.4443   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.8205    0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    0.4657    1.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1921   -1.0872    0.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069    1.0923    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.1114    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8512    1.3571   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1572    2.2071   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -1.3997    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.5556   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    3.1033   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -1.1867    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.3424   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.1582    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.9367    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5497   -2.0341    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9308   -1.8411    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5941    2.9395    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 31  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 28  2  0  0  0  0
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 28 30  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1124👍, 0💬