Molecule FYI-1008269

A

Molecule Summary:

ID: FYI-1008269
Names:
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c2ccccc2N(=O)=O

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008269 Edit

Molecule Structure InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c2ccccc2N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008269
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2225    6.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    6.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    6.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    6.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    4.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2037    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4074    6.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    6.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4074    8.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6112   10.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    8.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    8.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    9.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    9.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   10.4248    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 16  4  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008269-3D
FYIcenter.com

 52 53  0     1  0  0  0  0  0999 V2000
    2.1975    0.8553    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.3856    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    1.4611    2.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.4052   -0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.5995    1.9478 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4359   -0.8420    2.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9212   -1.7569    1.4885 N   0  3  0  0  0  0  0  0  0  0  0  0
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   -2.6562    1.6881   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.2501    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.8417    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4303    3.8086   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -0.5552    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    2.0800   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    0.2236   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.6668    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.8583   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7278   -2.9590   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5297    1.2775   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408   -1.3345    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5448    1.4537   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5250   -2.3466    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
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  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
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 21 26  1  0  0  0  0
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 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1285👍, 0💬