Molecule Editor

Molecule ID: FYI-1004567 Edit

Molecule Structure InChIKey: NWQVIHVAKGUWQO-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c1ccccc1CNC(=O)c3cccc(C2CCC([NH3+])C2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004567
FYIcenter.com

 26 28  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
    7.3379    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5853    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    9.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0733    5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    3.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18  7  2  0  0  0  0
 19  4  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23  2  2  0  0  0  0
 24  2  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004567-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
    1.9482    2.7696    0.8383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    1.8066   -0.1472 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.4609    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.1223   -1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.3764    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.4166   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    4.0415   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365    3.6500    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    2.5753    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    1.8617    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.6426    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.6171    1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -1.8182    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -1.9516    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -3.0179    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.9327   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -4.0463   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -5.2702   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -5.4011    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -6.7546    1.5423 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5019   -6.8240    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -8.0431    3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -7.9888    3.5274 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7276   -7.3039    4.7992 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8907   -7.1648    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -4.2497    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    2.1695    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    3.5187    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    3.7501   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    4.8360   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    4.1603    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677    2.2852    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    0.7800    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3242   -0.6859    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7467   -7.2283    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5570   -7.7737    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -6.3066    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -4.3077    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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  6 29  1  0  0  0  0
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  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
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 23 24  1  0  0  0  0
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 23 44  1  0  0  0  0
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 26 50  1  0  0  0  0
M  END
$$$$