Molecule Editor

Molecule ID: FYI-1003977 Edit

Molecule Structure InChIKey: SYSRCWZVNAXEAR-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003977
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
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    1.2124   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    5.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2849    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 17  1  0  0  0  0
 27  9  1  0  0  0  0
 28 27  2  0  0  0  0
 28  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003977-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4206    0.5045   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.0636    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.3326   -0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.4363    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -3.0215    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -1.6171    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -0.8534    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258   -1.1108    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -2.1477    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7266   -2.4041    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -3.5149    1.7393 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -3.7847    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933   -4.9046    1.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466   -4.7746    1.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9597   -3.5765    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2581   -2.9328    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852   -3.5833    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6590   -3.0241    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8774   -1.8262    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1371   -1.3609    0.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826   -0.2218    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4031    0.4879   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0888    0.0214   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7797   -1.1663    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4700   -1.7173    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836   -2.8842    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -2.9397   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -2.6744   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    1.6011   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.1352   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4607    0.2534    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.7305   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -3.2433   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0939   -2.8243   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4197    0.0941    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6593    1.3859   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2924    0.5822   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6296   -1.1916   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   -3.7673   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -3.2878   -1.3506 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  1  0  0  0  0
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  4 35  1  0  0  0  0
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  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 26  1  0  0  0  0
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 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 50  1  0  0  0  0
M  END
$$$$