Molecule FYI-1004636

A

Molecule Summary:

ID: FYI-1004636
Names:
InChIKey: JNHSTODHMNAQFW-VLXJIEOASA-N
SMILES: COc1ccc(N(=O)=O)c3c1N[C@H](c2cc(Br)c(OC)c(OC)c2)[C@@H]4CC=C[C@@H]34

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004636 Edit

Molecule Structure InChIKey: JNHSTODHMNAQFW-VLXJIEOASA-N

Molecule Structure SMILES String: COc1ccc(N(=O)=O)c3c1N[C@H](c2cc(Br)c(OC)c(OC)c2)[C@@H]4CC=C[C@@H]34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004636
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
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 15 14  1  0  0  0  0
 11 15  1  6  0  0  0
 10 16  1  6  0  0  0
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 18 17  1  0  0  0  0
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 20 19  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004636-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
   -5.5147    1.6272    1.2343 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -3.0996    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.4141   -2.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.8682   -2.7454 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5764    1.9328   -1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -0.1704   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.8137    1.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.9932   -1.5397 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5638    1.6008    1.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2754    1.3700   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3167    0.4075    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0052    3.0118    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.1695    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.7428   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.8973    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    3.6556    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3751    0.0395   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.0550    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.5149   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    0.8899    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.1214   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.1651    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1886   -1.2820    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -2.2103   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
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  9 30  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
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 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1935👍, 0💬