Molecule FYI-1005664

A

Molecule Summary:

ID: FYI-1005664
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-1005664 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-1005664
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
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    5.5842   10.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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
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 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-1005664-3D
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    2.9906   -2.8421   -2.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.6587   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.8209   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.5108   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.3731   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    0.8745   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -0.4820   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -0.7561   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    0.3687   -2.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.4783   -4.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403   -0.7685   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -1.2815   -5.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -2.7480   -6.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -3.1321   -6.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855   -2.2721   -7.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -2.6642   -7.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -3.9204   -7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -4.7871   -6.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -4.3919   -6.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -5.5031   -5.0230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7180   -0.9706   -6.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -0.1775   -7.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6005   -1.7847   -5.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5730   -2.5006   -6.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402   -3.5085   -5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833   -3.7009   -4.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -2.9861   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806   -2.0556   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -1.5462   -3.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6968   -2.3453   -7.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243   -4.1460   -5.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -4.4773   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337   -3.2490   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -2.3631   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
$$$$

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2023-11-23, 782👍, 0💬