Molecule FYI-1004463

A

Molecule Summary:

ID: FYI-1004463
Names:
InChIKey: WFTKOPBJTYKHHL-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc3cccc(NC(=O)c1cc(Br)cc2[nH]cnc12)c3

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004463 Edit

Molecule Structure InChIKey: WFTKOPBJTYKHHL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)Nc3cccc(NC(=O)c1cc(Br)cc2[nH]cnc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004463
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.3995    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26  9  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004463-3D
FYIcenter.com

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.2970   -0.9858    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    0.1964   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -0.0037   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    0.2163    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.4850    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    1.6701    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.7876   -0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    2.9022    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    3.3351    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450    2.6978   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770    3.0564   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980    4.0747    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    4.7806    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215    5.8590    1.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608    6.2553    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1067    5.6442    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    7.5702    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084    8.0765    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    9.3833    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9356    9.9386    2.6983 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1398   10.2784    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    9.7213    3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   10.2537    3.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    9.1946    4.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    8.0849    3.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    8.3730    3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    4.4099    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3696   -1.1053    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -0.9369   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.0397   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.8283   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.7231   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.0373   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4354    3.4373    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1443    4.3011   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677    6.3863    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5934    7.4260    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3556   11.3233    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672   10.8976    3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2920    4.9406    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1818👍, 0💬