Molecule FYI-1004020

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A

Molecule Summary:

ID: FYI-1004020
Names:
InChIKey: VKRXYMOWSIDSNQ-UHFFFAOYSA-N
SMILES: C=Cc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004020 Edit

Molecule Structure InChIKey: VKRXYMOWSIDSNQ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=Cc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004020
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.5341    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004020-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.8530    0.4478   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.0727    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.5653    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.3594    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.9688    3.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -1.8058    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -2.4777    4.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -4.0919    4.7649 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -4.6004    6.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -3.9652    6.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -4.7196    7.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -5.7669    7.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -6.8865    8.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -7.9427    8.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -8.9987    9.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -8.9691   10.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   -7.9696   10.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569   -6.9560    9.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -5.7582    6.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -2.0334    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -1.4232    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.9186   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.3159   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    0.2590    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.2861    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.7843    4.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.8285    5.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -2.6048    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -7.9573    7.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -9.8249    9.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -9.7708   11.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -6.1740    9.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.6969    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6398   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2828👍, 0💬