Molecule FYI-1004566

A

Molecule Summary:

ID: FYI-1004566
Names:
InChIKey: BTXPNYRXDAUEKN-UHFFFAOYSA-O
SMILES: NS(=O)(=O)c1ccccc1CNC(=O)c2cccc(CCC[NH3+])c2

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004566 Edit

Molecule Structure InChIKey: BTXPNYRXDAUEKN-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c1ccccc1CNC(=O)c2cccc(CCC[NH3+])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004566
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7699    2.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    3.0500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    7.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    7.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    5.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2646    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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 17 16  2  0  0  0  0
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 22  3  1  0  0  0  0
 23  2  2  0  0  0  0
 24  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004566-3D
FYIcenter.com

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6574   -1.0251    2.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.6945    0.9694 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.2465    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.3647    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -2.2491    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.7639    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -3.8867    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -4.4870   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -4.0125   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -2.9078   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.6257   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -1.3169   -2.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.0036   -3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.8022   -4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.4199   -3.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.2201   -3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6263    2.3013   -4.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    2.8105   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  6 27  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
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 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

2023-09-23, 2146👍, 0💬