Molecule Editor

Molecule ID: FYI-1007366 Edit

Molecule Structure InChIKey: LRURHDLAQSDWSF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1c3nnc(SC(=O)c2ccccc2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007366
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
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    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5500    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    8.8871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   11.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   12.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   13.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   13.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   12.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   11.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   10.3122    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15  2  1  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 22 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007366-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    2.4976   -2.5301   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.1255   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.0897    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -0.6058    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.6393    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.4903    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.5866    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -0.8610    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -0.8898    1.3588 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2930    0.2546    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790   -2.2190    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -2.3620    2.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -3.2647    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.0070    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.1533    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    1.1840   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    1.9345   -1.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    2.7399   -2.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.4399   -1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    3.1792   -2.4492 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.3555   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    2.0993   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.1313   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    2.2205   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9691    1.7797   -3.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.6566   -4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    1.8285   -3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.4735   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7233    1.4295   -5.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.7158   -4.3382 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 33  1  0  0  0  0
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  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
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 28 51  1  0  0  0  0
M  END
$$$$