Molecule FYI-1013782

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A

Molecule Summary:

ID: FYI-1013782
Names:
InChIKey: MOWUZFLOFQYPLH-UHFFFAOYSA-N
SMILES: Br.NCC(=O)NNc2nncc(c1ccccc1)n2.O

Received at FYIcenter.com on: 2025-01-25

Molecule ID: FYI-1013782 Edit

Molecule Structure InChIKey: MOWUZFLOFQYPLH-UHFFFAOYSA-N

Molecule Structure SMILES String: Br.NCC(=O)NNc2nncc(c1ccccc1)n2.O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013782
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5802    2.8433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    3.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    4.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    7.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    8.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    7.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    9.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    9.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    6.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    5.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013782-3D
FYIcenter.com

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.1970   -0.4876   -3.1260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -4.8093   -2.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -4.4788   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -3.4943   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.4397   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -3.7932   -1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.9740   -0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -3.2931   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -4.1636   -1.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -4.4346   -1.6705 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607   -3.8618   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.9892    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -2.3806    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8318   -2.2339    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874   -1.6663    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910   -1.2585    3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -1.4054    3.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691   -1.9520    2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -2.7188    0.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -1.1371    0.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.8124   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -4.5821   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -5.8393   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -5.3944   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -4.0686   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -4.6783   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -2.1619    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -4.1327   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488   -2.5332   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7378   -1.5446    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586   -0.8290    3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511   -1.0978    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216   -2.0635    2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.3281    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -1.8216    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  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
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2025-02-16, 827👍, 0💬