Molecule FYI-1005661

A

Molecule Summary:

ID: FYI-1005661
Names:
InChIKey: URBKETJPLVPCMB-UHFFFAOYSA-N
SMILES: O=Cc5cccc(c3nnc4n(Cc1ccccc1Cl)c(=O)c2ccccc2n34)c5

Received at FYIcenter.com on: 2023-11-09

Molecule ID: FYI-1005661 Edit

Molecule Structure InChIKey: URBKETJPLVPCMB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Cc5cccc(c3nnc4n(Cc1ccccc1Cl)c(=O)c2ccccc2n34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005661
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2017    6.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    9.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    6.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    8.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    9.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    6.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   10.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   10.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    8.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362    9.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298   11.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394   12.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005661-3D
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.3992   -1.2550   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.0531   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.9309   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.2453   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    3.2399   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9025   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.5738   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    1.3956   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627    2.2805   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    3.4232   -1.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    2.9944   -3.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    3.6468   -4.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    2.8423   -5.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288    3.0146   -6.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    2.1182   -5.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    2.3571   -6.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    3.4728   -7.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    4.3388   -7.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    4.1043   -7.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    5.1549   -7.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    4.0679   -4.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    5.2123   -3.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    2.8586   -4.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370    2.9666   -5.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    1.8029   -5.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294    0.5799   -4.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651    0.4628   -3.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3656    1.6056   -3.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    1.6626   -3.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.5753   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.3075   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    2.4976   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    4.2788   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    3.7658   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    1.7632   -5.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    3.0931   -6.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    1.2416   -5.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.6832   -6.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    3.6900   -7.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    5.1990   -8.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507    3.9234   -5.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    1.8518   -6.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -0.3064   -5.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045   -0.5301   -3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254   -0.4814   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
$$$$

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2023-11-13, 708👍, 0💬