Molecule FYI-1014545

A

Molecule Summary:

ID: FYI-1014545
Names:
InChIKey: KILMOAQEUKYTRW-NSHDSACASA-N
SMILES: C[C@H](NC(=O)c1ccc[nH]1)c2ccc(S(=O)(=O)O)c(C(C)(C)C)c2

Received at FYIcenter.com on: 2025-04-26

Molecule ID: FYI-1014545 Edit

Molecule Structure InChIKey: KILMOAQEUKYTRW-NSHDSACASA-N

Molecule Structure SMILES String: C[C@H](NC(=O)c1ccc[nH]1)c2ccc(S(=O)(=O)O)c(C(C)(C)C)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014545
FYIcenter.com

 24 25  0  0  1  0  0  0  0  0999 V2000
    7.1077    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8880    8.0310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    8.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    8.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    9.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    7.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
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 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014545-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    1.6568   -0.5845    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.2033   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2710   -0.6026   -0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.5763   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -1.7635   -1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -2.3775   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -2.3616   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -3.4051   -2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -4.0304   -3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -3.4005   -3.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5269    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    2.6148   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    3.8706   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    4.0756    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    5.7909    1.7507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    6.0817    2.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    6.0771    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    6.6443    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    2.9846    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    3.0068    3.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    3.0708    4.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.7065    4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.1353    4.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.7220    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.0507    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2503   -0.5061   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6785   -4.8660   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -3.6367   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    2.5062   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    4.7016   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    7.1198    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.1939    4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    3.9563    4.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4186    0.8169    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    1.7730    5.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    1.5230    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1262    4.1817    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4753    0.8473    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
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  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 24  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 368👍, 0💬