Molecule FYI-1005663

A

Molecule Summary:

ID: FYI-1005663
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-1005663 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-1005663
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-1005663-3D
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.4902   -0.1848   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.3715   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    1.0924    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.6930    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.3456    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    2.3778    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.7931    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    1.7835    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633    1.6550    1.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652    2.9806    2.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322    3.7682    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380    5.1266    1.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    5.7170   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    6.3669   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    6.5099    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    7.3285   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    7.9885   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    7.7729   -2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    6.9485   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    6.6908   -3.2848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3248    5.1295    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6936    5.6664    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154    4.3657    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3218    5.1349    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424    4.8199   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    3.6814   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    2.8683   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    3.2292   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1512    2.9217    0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    1.1208    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    0.3666    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.6388    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    2.8096    3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    2.8608    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832    4.9687   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154    6.4777   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    6.0259    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    7.4752    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    8.6723   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693    8.2708   -3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5608    6.0584    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089    5.4923   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502    3.4682   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125    2.0548   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    0.6032   -0.8880 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
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 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
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 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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